7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate

C140H244O16 — CID 159338775

IUPAC7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate
SMILESCCC/C=C/C/C=C(/CCCCCCCOC=O)C(CC/C=C/CCC)CCCCCCCOC=O.CCCCC/C=C/CC1C(CCCCCC)C=CC(CCCCCCCOC=O)C1CCCCCCCOC=O.CCCCCCC1C=C2C(C=CC(CCCCCCCOC=O)C2CCCCCCCOC=O)CC1CCCC.CCCCCCCCc1c(CCCCCC)ccc(CCCCCCCOC=O)c1CCCCCCCOC=O
InChIInChI=1S/C36H62O4.C36H64O4.C36H62O4.C32H56O4/c1-3-5-7-14-21-33-28-36-34(27-32(33)19-6-4-2)24-23-31(20-15-10-8-12-17-25-39-29-37)35(36)22-16-11-9-13-18-26-40-30-38;2*1-3-5-7-9-13-19-25-35-33(23-17-8-6-4-2)27-28-34(24-18-12-10-15-21-29-39-31-37)36(35)26-20-14-11-16-22-30-40-32-38;1-3-5-7-11-17-23-31(25-19-13-9-15-21-27-35-29-33)32(24-18-12-8-6-4-2)26-20-14-10-16-22-28-36-30-34/h23-24,28-35H,3-22,25-27H2,1-2H3;13,19,27-28,31-36H,3-12,14-18,20-26,29-30H2,1-2H3;27-28,31-32H,3-26,29-30H2,1-2H3;7-8,11-12,23,29-30,32H,3-6,9-10,13-22,24-28H2,1-2H3/b;19-13+;;11-7+,12-8+,31-23-
InChIKeyLFWKXDGZKAAOLQ-XGDMCZRJSA-N
MW2183.48 g/mol
LogP40.18
Rot. Bonds113

About 7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate

7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate (PubChem CID 159338775) has the molecular formula C140H244O16 and a molecular weight of 2183.48 g/mol. Its IUPAC name is 7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate.

Molecular Properties

Compound Name7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate
PubChem CID159338775
Molecular FormulaC140H244O16
Molecular Weight2183.48 g/mol
Exact Mass2181.83
IUPAC Name7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate
SMILESCCC/C=C/C/C=C(/CCCCCCCOC=O)C(CC/C=C/CCC)CCCCCCCOC=O.CCCCC/C=C/CC1C(CCCCCC)C=CC(CCCCCCCOC=O)C1CCCCCCCOC=O.CCCCCCC1C=C2C(C=CC(CCCCCCCOC=O)C2CCCCCCCOC=O)CC1CCCC.CCCCCCCCc1c(CCCCCC)ccc(CCCCCCCOC=O)c1CCCCCCCOC=O
InChIInChI=1S/C36H62O4.C36H64O4.C36H62O4.C32H56O4/c1-3-5-7-14-21-33-28-36-34(27-32(33)19-6-4-2)24-23-31(20-15-10-8-12-17-25-39-29-37)35(36)22-16-11-9-13-18-26-40-30-38;2*1-3-5-7-9-13-19-25-35-33(23-17-8-6-4-2)27-28-34(24-18-12-10-15-21-29-39-31-37)36(35)26-20-14-11-16-22-30-40-32-38;1-3-5-7-11-17-23-31(25-19-13-9-15-21-27-35-29-33)32(24-18-12-8-6-4-2)26-20-14-10-16-22-28-36-30-34/h23-24,28-35H,3-22,25-27H2,1-2H3;13,19,27-28,31-36H,3-12,14-18,20-26,29-30H2,1-2H3;27-28,31-32H,3-26,29-30H2,1-2H3;7-8,11-12,23,29-30,32H,3-6,9-10,13-22,24-28H2,1-2H3/b;19-13+;;11-7+,12-8+,31-23-
InChIKeyLFWKXDGZKAAOLQ-XGDMCZRJSA-N
XLogP40.18
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds113
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002183.48
LogP ≤ 540.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate with MolForge

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Related Compounds

5-[(E)-but-2-enyl]-3,4-diheptyl-6-hexylcyclohexene;1,2-diheptyl-4-hexyl-3-octylbenzene;5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene;(E,11Z)-10-octyl-11-[(E)-pent-3-enylidene]nonadec-6-ene
CID 157288528
bis(oxiran-2-ylmethyl) 9-non-3-enyl-10-non-3-enylideneoctadecanedioate;oxiran-2-ylmethyl 8-[6-butyl-7-hexyl-1-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]octanoate;oxiran-2-ylmethyl 8-[4-hexyl-5-oct-2-enyl-6-[8-(oxiran-2-ylmethoxy)-8-oxooctyl]cyclohex-2-en-1-yl]octanoate
CID 162290436
[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate
CID 159338776
9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid
CID 123916569
3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene
CID 143109204
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene
CID 162301368
5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene
CID 142817733
(8Z)-7-[(E)-oct-3-enyl]-8-[(E)-oct-3-enylidene]tetradecane-1,14-diamine
CID 138748896
N-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid
CID 158716348
7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine
CID 155426272
15-formyloxypentadecyl octadeca-9,12-dienoate
CID 123590775

Frequently Asked Questions

What is the IUPAC name of 7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate?
The IUPAC name of 7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate (CID 159338775) is 7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate.
What is the SMILES notation for 7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate?
The canonical SMILES for 7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate is CCC/C=C/C/C=C(/CCCCCCCOC=O)C(CC/C=C/CCC)CCCCCCCOC=O.CCCCC/C=C/CC1C(CCCCCC)C=CC(CCCCCCCOC=O)C1CCCCCCCOC=O.CCCCCCC1C=C2C(C=CC(CCCCCCCOC=O)C2CCCCCCCOC=O)CC1CCCC.CCCCCCCCc1c(CCCCCC)ccc(CCCCCCCOC=O)c1CCCCCCCOC=O.
What is the InChIKey of 7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate?
The InChIKey is LFWKXDGZKAAOLQ-XGDMCZRJSA-N. The full InChI is InChI=1S/C36H62O4.C36H64O4.C36H62O4.C32H56O4/c1-3-5-7-14-21-33-28-36-34(27-32(33)19-6-4-2)24-23-31(20-15-10-8-12-17-25-39-29-37)35(36)22-16-11-9-13-18-26-40-30-38;2*1-3-5-7-9-13-19-25-35-33(23-17-8-6-4-2)27-28-34(24-18-12-10-15-21-29-39-31-37)36(35)26-20-14-11-16-22-30-40-32-38;1-3-5-7-11-17-23-31(25-19-13-9-15-21-27-35-29-33)32(24-18-12-8-6-4-2)26-20-14-10-16-22-28-36-30-34/h23-24,28-35H,3-22,25-27H2,1-2H3;13,19,27-28,31-36H,3-12,14-18,20-26,29-30H2,1-2H3;27-28,31-32H,3-26,29-30H2,1-2H3;7-8,11-12,23,29-30,32H,3-6,9-10,13-22,24-28H2,1-2H3/b;19-13+;;11-7+,12-8+,31-23-.
What are the key properties of 7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate?
7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate has a molecular weight of 2183.48 g/mol, XLogP of 40.18, 113 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-butyl-1-(7-formyloxyheptyl)-7-hexyl-1,2,4a,5,6,7-hexahydronaphthalen-2-yl]heptyl formate;[(9Z,12E)-9-(7-formyloxyheptyl)-8-[(E)-hept-3-enyl]hexadeca-9,12-dienyl] formate;7-[6-(7-formyloxyheptyl)-4-hexyl-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]heptyl formate;7-[2-(7-formyloxyheptyl)-4-hexyl-3-octylphenyl]heptyl formate is sourced from PubChem (CID 159338775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).