4-tridecoxycarbonylcyclohexane-1-carboxylic acid

C21H38O4 — CID 141262604

IUPAC4-tridecoxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCCOC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-25-21(24)19-15-13-18(14-16-19)20(22)23/h18-19H,2-17H2,1H3,(H,22,23)
InChIKeyJNMBYQQWHIOUEK-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.73
Rot. Bonds14

About 4-tridecoxycarbonylcyclohexane-1-carboxylic acid

4-tridecoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 141262604) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 4-tridecoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tridecoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID141262604
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name4-tridecoxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCCOC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-25-21(24)19-15-13-18(14-16-19)20(22)23/h18-19H,2-17H2,1H3,(H,22,23)
InChIKeyJNMBYQQWHIOUEK-UHFFFAOYSA-N
XLogP5.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.73
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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Related Compounds

4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23443930
nonyl cyclopentanecarboxylate
CID 575427
4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 90870155
4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate
CID 91412233
4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151166538
4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151137290

Frequently Asked Questions

What is the IUPAC name of 4-tridecoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-tridecoxycarbonylcyclohexane-1-carboxylic acid (CID 141262604) is 4-tridecoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tridecoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tridecoxycarbonylcyclohexane-1-carboxylic acid is CCCCCCCCCCCCCOC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-tridecoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is JNMBYQQWHIOUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-17-25-21(24)19-15-13-18(14-16-19)20(22)23/h18-19H,2-17H2,1H3,(H,22,23).
What are the key properties of 4-tridecoxycarbonylcyclohexane-1-carboxylic acid?
4-tridecoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 354.53 g/mol, XLogP of 5.73, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tridecoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).