4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid

C28H52O4 — CID 141262571

IUPAC4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCC(CCCCC(C)C)OC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C28H52O4/c1-22(2)14-10-8-6-5-7-9-11-16-26(17-13-12-15-23(3)4)32-28(31)25-20-18-24(19-21-25)27(29)30/h22-26H,5-21H2,1-4H3,(H,29,30)
InChIKeyPYMGWXRCOJPZFR-UHFFFAOYSA-N
MW452.72 g/mol
LogP8.17
Rot. Bonds18

About 4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid

4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262571) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262571
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCC(CCCCC(C)C)OC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C28H52O4/c1-22(2)14-10-8-6-5-7-9-11-16-26(17-13-12-15-23(3)4)32-28(31)25-20-18-24(19-21-25)27(29)30/h22-26H,5-21H2,1-4H3,(H,29,30)
InChIKeyPYMGWXRCOJPZFR-UHFFFAOYSA-N
XLogP8.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.17
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-(19-methylicosan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262721
4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262545
4-(16-methylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262658
4-(15-methylhexadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262481
4-(2-methylicosan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263050
4-(10-methylundecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262823
4-(9-methyldecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262736
4-(2-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262865
4-(9-methyldecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262315
4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262448
4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262981
4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262490

Frequently Asked Questions

What is the IUPAC name of 4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262571) is 4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)CCCCCCCCCC(CCCCC(C)C)OC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is PYMGWXRCOJPZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4/c1-22(2)14-10-8-6-5-7-9-11-16-26(17-13-12-15-23(3)4)32-28(31)25-20-18-24(19-21-25)27(29)30/h22-26H,5-21H2,1-4H3,(H,29,30).
What are the key properties of 4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid?
4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 452.72 g/mol, XLogP of 8.17, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).