9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid

C36H66O4 — CID 132530400

IUPAC9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid
SMILESCCCCCCCCC1C(CCCCC)C=CC(CCCCCCCCC(=O)O)C1CCCCCCCC(=O)O
InChIInChI=1S/C36H66O4/c1-3-5-7-8-13-19-25-33-31(23-17-6-4-2)29-30-32(24-18-12-9-10-15-21-27-35(37)38)34(33)26-20-14-11-16-22-28-36(39)40/h29-34H,3-28H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyROHCTZZHKHUFQY-UHFFFAOYSA-N
MW562.92 g/mol
LogP11.37
Rot. Bonds28

About 9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid

9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid (PubChem CID 132530400) has the molecular formula C36H66O4 and a molecular weight of 562.92 g/mol. Its IUPAC name is 9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid.

Molecular Properties

Compound Name9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid
PubChem CID132530400
Molecular FormulaC36H66O4
Molecular Weight562.92 g/mol
Exact Mass562.50
IUPAC Name9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid
SMILESCCCCCCCCC1C(CCCCC)C=CC(CCCCCCCCC(=O)O)C1CCCCCCCC(=O)O
InChIInChI=1S/C36H66O4/c1-3-5-7-8-13-19-25-33-31(23-17-6-4-2)29-30-32(24-18-12-9-10-15-21-27-35(37)38)34(33)26-20-14-11-16-22-28-36(39)40/h29-34H,3-28H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyROHCTZZHKHUFQY-UHFFFAOYSA-N
XLogP11.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.92
LogP ≤ 511.37
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-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
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
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
2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid
CID 70491497
4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid
CID 71361986
benzene;decanoic acid
CID 159351150
benzene;hexadecanoic acid
CID 162199490
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of 9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid?
The IUPAC name of 9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid (CID 132530400) is 9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid.
What is the SMILES notation for 9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid?
The canonical SMILES for 9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid is CCCCCCCCC1C(CCCCC)C=CC(CCCCCCCCC(=O)O)C1CCCCCCCC(=O)O.
What is the InChIKey of 9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid?
The InChIKey is ROHCTZZHKHUFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66O4/c1-3-5-7-8-13-19-25-33-31(23-17-6-4-2)29-30-32(24-18-12-9-10-15-21-27-35(37)38)34(33)26-20-14-11-16-22-28-36(39)40/h29-34H,3-28H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid?
9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid has a molecular weight of 562.92 g/mol, XLogP of 11.37, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid is sourced from PubChem (CID 132530400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).