2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid

C23H42O4 — CID 69472547

IUPAC2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCC(CC)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C23H42O4/c1-3-5-6-7-8-9-10-11-12-13-16-19(4-2)27-23(26)21-18-15-14-17-20(21)22(24)25/h19-21H,3-18H2,1-2H3,(H,24,25)
InChIKeyJRHUAUYOTDOURE-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.51
Rot. Bonds15

About 2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid

2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 69472547) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid
PubChem CID69472547
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCC(CC)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C23H42O4/c1-3-5-6-7-8-9-10-11-12-13-16-19(4-2)27-23(26)21-18-15-14-17-20(21)22(24)25/h19-21H,3-18H2,1-2H3,(H,24,25)
InChIKeyJRHUAUYOTDOURE-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

2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827
2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69473831
2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69475230
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474356
2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262323
2-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262807
2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262743
2-(3-methylundecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69477008
2-(2-methyltetradecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69474441
2-(14-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69475021
2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69471571

Frequently Asked Questions

What is the IUPAC name of 2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid (CID 69472547) is 2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid is CCCCCCCCCCCCC(CC)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is JRHUAUYOTDOURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-3-5-6-7-8-9-10-11-12-13-16-19(4-2)27-23(26)21-18-15-14-17-20(21)22(24)25/h19-21H,3-18H2,1-2H3,(H,24,25).
What are the key properties of 2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid?
2-pentadecan-3-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 2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 69472547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).