2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid

C27H50O4 — CID 69476910

IUPAC2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCC(OC(=O)C1CCCCC1C(=O)O)C(C)C
InChIInChI=1S/C27H50O4/c1-21(2)17-13-11-9-7-5-6-8-10-12-14-20-25(22(3)4)31-27(30)24-19-16-15-18-23(24)26(28)29/h21-25H,5-20H2,1-4H3,(H,28,29)
InChIKeyXCHDPNOEMYIBOS-UHFFFAOYSA-N
MW438.69 g/mol
LogP7.78
Rot. Bonds17

About 2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid

2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 69476910) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID69476910
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCC(OC(=O)C1CCCCC1C(=O)O)C(C)C
InChIInChI=1S/C27H50O4/c1-21(2)17-13-11-9-7-5-6-8-10-12-14-20-25(22(3)4)31-27(30)24-19-16-15-18-23(24)26(28)29/h21-25H,5-20H2,1-4H3,(H,28,29)
InChIKeyXCHDPNOEMYIBOS-UHFFFAOYSA-N
XLogP7.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.78
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-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69471571
2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262945
2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262934
6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69476975
2-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262323
2-(14-methylpentadecan-5-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69475021
2-(2-methyltricosan-12-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262743
2-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262807
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603
4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262490
6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471766
bis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate
CID 138630127

Frequently Asked Questions

What is the IUPAC name of 2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 69476910) is 2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)CCCCCCCCCCCCC(OC(=O)C1CCCCC1C(=O)O)C(C)C.
What is the InChIKey of 2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is XCHDPNOEMYIBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-21(2)17-13-11-9-7-5-6-8-10-12-14-20-25(22(3)4)31-27(30)24-19-16-15-18-23(24)26(28)29/h21-25H,5-20H2,1-4H3,(H,28,29).
What are the key properties of 2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 438.69 g/mol, XLogP of 7.78, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69476910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).