4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid

C20H36O4 — CID 141262981

IUPAC4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCC(CCCC)OC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C20H36O4/c1-3-5-7-8-9-11-18(10-6-4-2)24-20(23)17-14-12-16(13-15-17)19(21)22/h16-18H,3-15H2,1-2H3,(H,21,22)
InChIKeyBXNUSDJBGZBMJD-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.34
Rot. Bonds12

About 4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid

4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 141262981) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
PubChem CID141262981
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCC(CCCC)OC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C20H36O4/c1-3-5-7-8-9-11-18(10-6-4-2)24-20(23)17-14-12-16(13-15-17)19(21)22/h16-18H,3-15H2,1-2H3,(H,21,22)
InChIKeyBXNUSDJBGZBMJD-UHFFFAOYSA-N
XLogP5.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.34
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-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262448
4-(2-methylicosan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263050
4-(15-methylhexadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262481
4-(19-methylicosan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262721
4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262658
4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262545
4-(2-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262865
4-(9-methyldecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262315
4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262571
3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619
3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262541
tridecan-3-yl cyclopropanecarboxylate
CID 549494

Frequently Asked Questions

What is the IUPAC name of 4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid (CID 141262981) is 4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid is CCCCCCCC(CCCC)OC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is BXNUSDJBGZBMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-3-5-7-8-9-11-18(10-6-4-2)24-20(23)17-14-12-16(13-15-17)19(21)22/h16-18H,3-15H2,1-2H3,(H,21,22).
What are the key properties of 4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 340.50 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).