2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid

C29H54O4 — CID 141262934

IUPAC2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)C(CCCCCCCCC(C)C)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C29H54O4/c1-5-7-12-19-24(17-6-2)27(22-14-11-9-8-10-13-18-23(3)4)33-29(32)26-21-16-15-20-25(26)28(30)31/h23-27H,5-22H2,1-4H3,(H,30,31)
InChIKeyCAOKQRUZSVRQRS-UHFFFAOYSA-N
MW466.75 g/mol
LogP8.56
Rot. Bonds19

About 2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid

2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 141262934) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
PubChem CID141262934
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)C(CCCCCCCCC(C)C)OC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C29H54O4/c1-5-7-12-19-24(17-6-2)27(22-14-11-9-8-10-13-18-23(3)4)33-29(32)26-21-16-15-20-25(26)28(30)31/h23-27H,5-22H2,1-4H3,(H,30,31)
InChIKeyCAOKQRUZSVRQRS-UHFFFAOYSA-N
XLogP8.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.56
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-(5-ethylheptadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262913
2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69471571
3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262849
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-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69476910
2-(14-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69475021
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474356
3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262652
2-(2-methyltetradecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69474441

Frequently Asked Questions

What is the IUPAC name of 2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid (CID 141262934) is 2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid is CCCCCC(CCC)C(CCCCCCCCC(C)C)OC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is CAOKQRUZSVRQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O4/c1-5-7-12-19-24(17-6-2)27(22-14-11-9-8-10-13-18-23(3)4)33-29(32)26-21-16-15-20-25(26)28(30)31/h23-27H,5-22H2,1-4H3,(H,30,31).
What are the key properties of 2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid?
2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 466.75 g/mol, XLogP of 8.56, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).