3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid

C23H42O4 — CID 141262541

IUPAC3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCC(CCCC)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C23H42O4/c1-3-5-7-8-9-10-11-12-17-21(16-6-4-2)27-23(26)20-15-13-14-19(18-20)22(24)25/h19-21H,3-18H2,1-2H3,(H,24,25)
InChIKeyHOBGGGOWEIWQTJ-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.51
Rot. Bonds15

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

3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 141262541) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
PubChem CID141262541
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCC(CCCC)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C23H42O4/c1-3-5-7-8-9-10-11-12-17-21(16-6-4-2)27-23(26)20-15-13-14-19(18-20)22(24)25/h19-21H,3-18H2,1-2H3,(H,24,25)
InChIKeyHOBGGGOWEIWQTJ-UHFFFAOYSA-N
XLogP6.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.51
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

3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
3-(17-methyloctadecan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262646
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262953
3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262887
3-(9-methyldecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262988
3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262687
3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262299
4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262981
4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262448
3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262303
3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262652

Frequently Asked Questions

What is the IUPAC name of 3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid (CID 141262541) is 3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid is CCCCCCCCCCC(CCCC)OC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is HOBGGGOWEIWQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-3-5-7-8-9-10-11-12-17-21(16-6-4-2)27-23(26)20-15-13-14-19(18-20)22(24)25/h19-21H,3-18H2,1-2H3,(H,24,25).
What are the key properties of 3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid?
3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 382.59 g/mol, XLogP of 6.51, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).