2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid

C21H36O4 — CID 11462312

IUPAC2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCC1C=CC(CCCCCCCCC(=O)O)C(C(=O)O)C1
InChIInChI=1S/C21H36O4/c1-2-3-8-11-17-14-15-18(19(16-17)21(24)25)12-9-6-4-5-7-10-13-20(22)23/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25)
InChIKeyAEHPCEISAZSQHX-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.67
Rot. Bonds14

About 2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid

2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid (PubChem CID 11462312) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid
PubChem CID11462312
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCC1C=CC(CCCCCCCCC(=O)O)C(C(=O)O)C1
InChIInChI=1S/C21H36O4/c1-2-3-8-11-17-14-15-18(19(16-17)21(24)25)12-9-6-4-5-7-10-13-20(22)23/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25)
InChIKeyAEHPCEISAZSQHX-UHFFFAOYSA-N
XLogP5.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.67
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'}

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Related Compounds

9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid
CID 132530400
dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate
CID 3085768
8-[(1R,2S)-2-hexylcyclopropyl]octanoic acid
CID 14345320
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
benzene;decanoic acid
CID 159351150
benzene;hexadecanoic acid
CID 162199490
henicosane;tetracontanoic acid
CID 175935348
octadecanoic acid
CID 157075632
decanoic acid;heptanoic acid;nonanoic acid;octanoic acid
CID 163854999
hexadecane;hexadecanedioic acid
CID 159838474
decanoic acid;hexanedioic acid;nonanedioic acid
CID 161134683
bis(hexane);tetradecanoic acid
CID 173301731

Frequently Asked Questions

What is the IUPAC name of 2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid (CID 11462312) is 2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid is CCCCCC1C=CC(CCCCCCCCC(=O)O)C(C(=O)O)C1.
What is the InChIKey of 2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is AEHPCEISAZSQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-2-3-8-11-17-14-15-18(19(16-17)21(24)25)12-9-6-4-5-7-10-13-20(22)23/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid?
2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 352.52 g/mol, XLogP of 5.67, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-carboxyoctyl)-5-pentylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 11462312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).