3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid

C30H56O4 — CID 141262953

IUPAC3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCC(CCCCCCCCC(C)C)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C30H56O4/c1-4-5-6-7-8-9-13-16-22-28(23-17-14-11-10-12-15-19-25(2)3)34-30(33)27-21-18-20-26(24-27)29(31)32/h25-28H,4-24H2,1-3H3,(H,31,32)
InChIKeyKWKALJCBYPGNER-UHFFFAOYSA-N
MW480.77 g/mol
LogP9.10
Rot. Bonds21

About 3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid

3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262953) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is 3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262953
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Name3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCC(CCCCCCCCC(C)C)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C30H56O4/c1-4-5-6-7-8-9-13-16-22-28(23-17-14-11-10-12-15-19-25(2)3)34-30(33)27-21-18-20-26(24-27)29(31)32/h25-28H,4-24H2,1-3H3,(H,31,32)
InChIKeyKWKALJCBYPGNER-UHFFFAOYSA-N
XLogP9.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 59.10
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-(17-methyloctadecan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262646
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
3-(9-methyldecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262988
3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619
3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262541
3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262887
3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262465
4-(2-methylicosan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263050
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
3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262849

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262953) is 3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCCCCC(CCCCCCCCC(C)C)OC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is KWKALJCBYPGNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O4/c1-4-5-6-7-8-9-13-16-22-28(23-17-14-11-10-12-15-19-25(2)3)34-30(33)27-21-18-20-26(24-27)29(31)32/h25-28H,4-24H2,1-3H3,(H,31,32).
What are the key properties of 3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid?
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 480.77 g/mol, XLogP of 9.10, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).