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

C126H232 — CID 157288528

IUPAC5-[(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
SMILESC/C=C/C/C=C(/CCCCCCCC)C(CC/C=C/CCCCC)CCCCCCCC.C/C=C/CC1C(CCCCCC)C=CC(CCCCCCC)C1CCCCCCC.CCCCCCCC1C=CC2CC(C)C(CCCCC)C=C2C1CCCCCCC.CCCCCCCCc1c(CCCCCC)ccc(CCCCCCC)c1CCCCCCC
InChIInChI=1S/C34H62.C32H60.C30H54.C30H56/c1-5-9-13-17-20-24-28-34-31(25-21-16-12-8-4)29-30-32(26-22-18-14-10-6-2)33(34)27-23-19-15-11-7-3;1-5-9-13-16-19-22-26-30-32(29-25-21-18-15-11-7-3)31(27-23-12-8-4)28-24-20-17-14-10-6-2;1-5-8-11-13-16-18-26-21-22-28-23-25(4)27(19-15-10-7-3)24-30(28)29(26)20-17-14-12-9-6-2;1-5-9-13-16-19-22-28-26-25-27(21-18-15-11-7-3)29(23-12-8-4)30(28)24-20-17-14-10-6-2/h29-30H,5-28H2,1-4H3;8,12,19,22,27,32H,5-7,9-11,13-18,20-21,23-26,28-30H2,1-4H3;21-22,24-29H,5-20,23H2,1-4H3;8,12,25-30H,5-7,9-11,13-24H2,1-4H3/b;12-8+,22-19+,31-27-;;12-8+
InChIKeyBANDUIWENBPWCH-SEMVCLPWSA-N
MW1747.24 g/mol
LogP44.62
Rot. Bonds83

About 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

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 (PubChem CID 157288528) has the molecular formula C126H232 and a molecular weight of 1747.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID157288528
Molecular FormulaC126H232
Molecular Weight1747.24 g/mol
Exact Mass1745.82
IUPAC Name5-[(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
SMILESC/C=C/C/C=C(/CCCCCCCC)C(CC/C=C/CCCCC)CCCCCCCC.C/C=C/CC1C(CCCCCC)C=CC(CCCCCCC)C1CCCCCCC.CCCCCCCC1C=CC2CC(C)C(CCCCC)C=C2C1CCCCCCC.CCCCCCCCc1c(CCCCCC)ccc(CCCCCCC)c1CCCCCCC
InChIInChI=1S/C34H62.C32H60.C30H54.C30H56/c1-5-9-13-17-20-24-28-34-31(25-21-16-12-8-4)29-30-32(26-22-18-14-10-6-2)33(34)27-23-19-15-11-7-3;1-5-9-13-16-19-22-26-30-32(29-25-21-18-15-11-7-3)31(27-23-12-8-4)28-24-20-17-14-10-6-2;1-5-8-11-13-16-18-26-21-22-28-23-25(4)27(19-15-10-7-3)24-30(28)29(26)20-17-14-12-9-6-2;1-5-9-13-16-19-22-28-26-25-27(21-18-15-11-7-3)29(23-12-8-4)30(28)24-20-17-14-10-6-2/h29-30H,5-28H2,1-4H3;8,12,19,22,27,32H,5-7,9-11,13-18,20-21,23-26,28-30H2,1-4H3;21-22,24-29H,5-20,23H2,1-4H3;8,12,25-30H,5-7,9-11,13-24H2,1-4H3/b;12-8+,22-19+,31-27-;;12-8+
InChIKeyBANDUIWENBPWCH-SEMVCLPWSA-N
XLogP44.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds83
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001747.24
LogP ≤ 544.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
5,6-diheptyl-2-methyl-3-pentyl-1,2,3,5,6,8a-hexahydronaphthalene
CID 58381767
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
5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene
CID 142817733
bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene
CID 162301368
(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
2-hexadec-5-enyl-3-methylbenzene-1,4-diol
CID 67637176

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C/C/C=C(/CCCCCCCC)C(CC/C=C/CCCCC)CCCCCCCC.C/C=C/CC1C(CCCCCC)C=CC(CCCCCCC)C1CCCCCCC.CCCCCCCC1C=CC2CC(C)C(CCCCC)C=C2C1CCCCCCC.CCCCCCCCc1c(CCCCCC)ccc(CCCCCCC)c1CCCCCCC.
What is the InChIKey of 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?
The InChIKey is BANDUIWENBPWCH-SEMVCLPWSA-N. The full InChI is InChI=1S/C34H62.C32H60.C30H54.C30H56/c1-5-9-13-17-20-24-28-34-31(25-21-16-12-8-4)29-30-32(26-22-18-14-10-6-2)33(34)27-23-19-15-11-7-3;1-5-9-13-16-19-22-26-30-32(29-25-21-18-15-11-7-3)31(27-23-12-8-4)28-24-20-17-14-10-6-2;1-5-8-11-13-16-18-26-21-22-28-23-25(4)27(19-15-10-7-3)24-30(28)29(26)20-17-14-12-9-6-2;1-5-9-13-16-19-22-28-26-25-27(21-18-15-11-7-3)29(23-12-8-4)30(28)24-20-17-14-10-6-2/h29-30H,5-28H2,1-4H3;8,12,19,22,27,32H,5-7,9-11,13-18,20-21,23-26,28-30H2,1-4H3;21-22,24-29H,5-20,23H2,1-4H3;8,12,25-30H,5-7,9-11,13-24H2,1-4H3/b;12-8+,22-19+,31-27-;;12-8+.
What are the key properties of 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?
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 has a molecular weight of 1747.24 g/mol, XLogP of 44.62, 83 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157288528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).