9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid

C72H126O8 — CID 123916569

IUPAC9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid
SMILESCCCCCC=CCCC(CCCCCCCC(=O)O)C(=CCC=CCCC(CC)C(CC)CCC=CCC1C(CCCCCC)C=CC(CCCCCCCC(=O)O)C1CCCCCCCC(=O)O)CCCCCCCC(=O)O
InChIInChI=1S/C72H126O8/c1-5-9-11-13-14-19-33-47-63(48-34-20-15-24-41-55-69(73)74)64(49-35-21-16-25-42-56-70(75)76)50-36-29-28-32-45-61(7-3)62(8-4)46-38-30-40-54-68-65(51-31-12-10-6-2)59-60-66(52-37-22-17-26-43-57-71(77)78)67(68)53-39-23-18-27-44-58-72(79)80/h14,19,28-30,40,50,59-63,65-68H,5-13,15-18,20-27,31-39,41-49,51-58H2,1-4H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80)
InChIKeyHXMQEQLSVCZEEO-UHFFFAOYSA-N
MW1119.79 g/mol
LogP22.22
Rot. Bonds58

About 9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid

9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid (PubChem CID 123916569) has the molecular formula C72H126O8 and a molecular weight of 1119.79 g/mol. Its IUPAC name is 9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid.

Molecular Properties

Compound Name9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid
PubChem CID123916569
Molecular FormulaC72H126O8
Molecular Weight1119.79 g/mol
Exact Mass1118.95
IUPAC Name9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid
SMILESCCCCCC=CCCC(CCCCCCCC(=O)O)C(=CCC=CCCC(CC)C(CC)CCC=CCC1C(CCCCCC)C=CC(CCCCCCCC(=O)O)C1CCCCCCCC(=O)O)CCCCCCCC(=O)O
InChIInChI=1S/C72H126O8/c1-5-9-11-13-14-19-33-47-63(48-34-20-15-24-41-55-69(73)74)64(49-35-21-16-25-42-56-70(75)76)50-36-29-28-32-45-61(7-3)62(8-4)46-38-30-40-54-68-65(51-31-12-10-6-2)59-60-66(52-37-22-17-26-43-57-71(77)78)67(68)53-39-23-18-27-44-58-72(79)80/h14,19,28-30,40,50,59-63,65-68H,5-13,15-18,20-27,31-39,41-49,51-58H2,1-4H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80)
InChIKeyHXMQEQLSVCZEEO-UHFFFAOYSA-N
XLogP22.22
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds58
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.79
LogP ≤ 522.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid with MolForge

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Related Compounds

9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
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
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
3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene
CID 143109204
bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene
CID 162301368
9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid
CID 132530400
8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid
CID 20746277
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890908
(9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid
CID 98118346
(8Z)-7-[(E)-oct-3-enyl]-8-[(E)-oct-3-enylidene]tetradecane-1,14-diamine
CID 138748896
(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid
CID 5356421
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451

Frequently Asked Questions

What is the IUPAC name of 9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid?
The IUPAC name of 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) is 9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid.
What is the SMILES notation for 9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid?
The canonical SMILES for 9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid is CCCCCC=CCCC(CCCCCCCC(=O)O)C(=CCC=CCCC(CC)C(CC)CCC=CCC1C(CCCCCC)C=CC(CCCCCCCC(=O)O)C1CCCCCCCC(=O)O)CCCCCCCC(=O)O.
What is the InChIKey of 9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid?
The InChIKey is HXMQEQLSVCZEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H126O8/c1-5-9-11-13-14-19-33-47-63(48-34-20-15-24-41-55-69(73)74)64(49-35-21-16-25-42-56-70(75)76)50-36-29-28-32-45-61(7-3)62(8-4)46-38-30-40-54-68-65(51-31-12-10-6-2)59-60-66(52-37-22-17-26-43-57-71(77)78)67(68)53-39-23-18-27-44-58-72(79)80/h14,19,28-30,40,50,59-63,65-68H,5-13,15-18,20-27,31-39,41-49,51-58H2,1-4H3,(H,73,74)(H,75,76)(H,77,78)(H,79,80).
What are the key properties of 9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid?
9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid has a molecular weight of 1119.79 g/mol, XLogP of 22.22, 58 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid is sourced from PubChem (CID 123916569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).