4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid

C25H46O4 — CID 141262490

IUPAC4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCCC(OC(=O)C1CCC(C(=O)O)CC1)C(C)C
InChIInChI=1S/C25H46O4/c1-19(2)13-11-9-7-5-6-8-10-12-14-23(20(3)4)29-25(28)22-17-15-21(16-18-22)24(26)27/h19-23H,5-18H2,1-4H3,(H,26,27)
InChIKeyJEWQXEOZRCZNRL-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.00
Rot. Bonds15

About 4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid

4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262490) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262490
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCCC(OC(=O)C1CCC(C(=O)O)CC1)C(C)C
InChIInChI=1S/C25H46O4/c1-19(2)13-11-9-7-5-6-8-10-12-14-23(20(3)4)29-25(28)22-17-15-21(16-18-22)24(26)27/h19-23H,5-18H2,1-4H3,(H,26,27)
InChIKeyJEWQXEOZRCZNRL-UHFFFAOYSA-N
XLogP7.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.00
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-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262571
4-(5-ethyl-17-methyloctadecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262930
4-(10-methylundecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262823
4-(9-methyldecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262736
4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262658
2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69476910
4-(19-methylicosan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262721
4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262545
4-(2-methylicosan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263050
4-(15-methylhexadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262481
6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69476975
4-(2-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262865

Frequently Asked Questions

What is the IUPAC name of 4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262490) is 4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)CCCCCCCCCCC(OC(=O)C1CCC(C(=O)O)CC1)C(C)C.
What is the InChIKey of 4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is JEWQXEOZRCZNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-19(2)13-11-9-7-5-6-8-10-12-14-23(20(3)4)29-25(28)22-17-15-21(16-18-22)24(26)27/h19-23H,5-18H2,1-4H3,(H,26,27).
What are the key properties of 4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 410.64 g/mol, XLogP of 7.00, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).