9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid

C38H68O4 — CID 139890908

IUPAC9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid
SMILESCCCCCCC=CC1C(CCCCCC)C=CC(CCCCCCCCC(=O)O)C1CCCCCCCCC(=O)O
InChIInChI=1S/C38H68O4/c1-3-5-7-9-15-21-27-35-33(25-19-8-6-4-2)31-32-34(26-20-14-10-12-17-23-29-37(39)40)36(35)28-22-16-11-13-18-24-30-38(41)42/h21,27,31-36H,3-20,22-26,28-30H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyUHQQNXAWTBWJAQ-UHFFFAOYSA-N
MW588.96 g/mol
LogP11.93
Rot. Bonds29

About 9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid

9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid (PubChem CID 139890908) has the molecular formula C38H68O4 and a molecular weight of 588.96 g/mol. Its IUPAC name is 9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid.

Molecular Properties

Compound Name9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid
PubChem CID139890908
Molecular FormulaC38H68O4
Molecular Weight588.96 g/mol
Exact Mass588.51
IUPAC Name9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid
SMILESCCCCCCC=CC1C(CCCCCC)C=CC(CCCCCCCCC(=O)O)C1CCCCCCCCC(=O)O
InChIInChI=1S/C38H68O4/c1-3-5-7-9-15-21-27-35-33(25-19-8-6-4-2)31-32-34(26-20-14-10-12-17-23-29-37(39)40)36(35)28-22-16-11-13-18-24-30-38(41)42/h21,27,31-36H,3-20,22-26,28-30H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyUHQQNXAWTBWJAQ-UHFFFAOYSA-N
XLogP11.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.96
LogP ≤ 511.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid with MolForge

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Related Compounds

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-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
9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid
CID 132530400
6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid
CID 54359075
8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid
CID 129273042
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760

Frequently Asked Questions

What is the IUPAC name of 9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid?
The IUPAC name of 9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid (CID 139890908) is 9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid.
What is the SMILES notation for 9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid?
The canonical SMILES for 9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid is CCCCCCC=CC1C(CCCCCC)C=CC(CCCCCCCCC(=O)O)C1CCCCCCCCC(=O)O.
What is the InChIKey of 9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid?
The InChIKey is UHQQNXAWTBWJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68O4/c1-3-5-7-9-15-21-27-35-33(25-19-8-6-4-2)31-32-34(26-20-14-10-12-17-23-29-37(39)40)36(35)28-22-16-11-13-18-24-30-38(41)42/h21,27,31-36H,3-20,22-26,28-30H2,1-2H3,(H,39,40)(H,41,42).
What are the key properties of 9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid?
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid has a molecular weight of 588.96 g/mol, XLogP of 11.93, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid is sourced from PubChem (CID 139890908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).