3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid

C26H48O4 — CID 141262619

IUPAC3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCCC(CCCC)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C26H48O4/c1-3-5-7-8-9-10-11-12-13-14-15-20-24(19-6-4-2)30-26(29)23-18-16-17-22(21-23)25(27)28/h22-24H,3-21H2,1-2H3,(H,27,28)
InChIKeySIVRIVKCGHZOFI-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.68
Rot. Bonds18

About 3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid

3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 141262619) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
PubChem CID141262619
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCCC(CCCC)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C26H48O4/c1-3-5-7-8-9-10-11-12-13-14-15-20-24(19-6-4-2)30-26(29)23-18-16-17-22(21-23)25(27)28/h22-24H,3-21H2,1-2H3,(H,27,28)
InChIKeySIVRIVKCGHZOFI-UHFFFAOYSA-N
XLogP7.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid (CID 141262619) is 3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid is CCCCCCCCCCCCCC(CCCC)OC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is SIVRIVKCGHZOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O4/c1-3-5-7-8-9-10-11-12-13-14-15-20-24(19-6-4-2)30-26(29)23-18-16-17-22(21-23)25(27)28/h22-24H,3-21H2,1-2H3,(H,27,28).
What are the key properties of 3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 424.67 g/mol, XLogP of 7.68, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).