(1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid

C26H46O4 — CID 3085371

IUPAC(1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCCCC[C@@H]1C=C[C@H](CCCCCCCC(=O)OCCCCC)C[C@H]1C(=O)O
InChIInChI=1S/C26H46O4/c1-3-5-7-12-16-23-19-18-22(21-24(23)26(28)29)15-11-9-8-10-13-17-25(27)30-20-14-6-4-2/h18-19,22-24H,3-17,20-21H2,1-2H3,(H,28,29)/t22-,23+,24+/m0/s1
InChIKeyCBZKMOXXYARXFZ-RBZQAINGSA-N
MW422.65 g/mol
LogP7.31
Rot. Bonds18

About (1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid

(1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 3085371) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is (1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID3085371
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name(1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCCCC[C@@H]1C=C[C@H](CCCCCCCC(=O)OCCCCC)C[C@H]1C(=O)O
InChIInChI=1S/C26H46O4/c1-3-5-7-12-16-23-19-18-22(21-24(23)26(28)29)15-11-9-8-10-13-17-25(27)30-20-14-6-4-2/h18-19,22-24H,3-17,20-21H2,1-2H3,(H,28,29)/t22-,23+,24+/m0/s1
InChIKeyCBZKMOXXYARXFZ-RBZQAINGSA-N
XLogP7.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid (CID 3085371) is (1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid is CCCCCC[C@@H]1C=C[C@H](CCCCCCCC(=O)OCCCCC)C[C@H]1C(=O)O.
What is the InChIKey of (1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CBZKMOXXYARXFZ-RBZQAINGSA-N. The full InChI is InChI=1S/C26H46O4/c1-3-5-7-12-16-23-19-18-22(21-24(23)26(28)29)15-11-9-8-10-13-17-25(27)30-20-14-6-4-2/h18-19,22-24H,3-17,20-21H2,1-2H3,(H,28,29)/t22-,23+,24+/m0/s1.
What are the key properties of (1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid?
(1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 422.65 g/mol, XLogP of 7.31, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-2-hexyl-5-(8-oxo-8-pentoxyoctyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3085371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).