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

C27H50O4 — CID 141031034

IUPAC1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCC(OC(=O)C1(C(=O)O)CCCCC1)C(C)C
InChIInChI=1S/C27H50O4/c1-22(2)18-14-11-9-7-5-6-8-10-12-15-19-24(23(3)4)31-26(30)27(25(28)29)20-16-13-17-21-27/h22-24H,5-21H2,1-4H3,(H,28,29)
InChIKeyQASMWYDQHVGUOX-UHFFFAOYSA-N
MW438.69 g/mol
LogP7.93
Rot. Bonds17

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

1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141031034) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141031034
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCC(OC(=O)C1(C(=O)O)CCCCC1)C(C)C
InChIInChI=1S/C27H50O4/c1-22(2)18-14-11-9-7-5-6-8-10-12-15-19-24(23(3)4)31-26(30)27(25(28)29)20-16-13-17-21-27/h22-24H,5-21H2,1-4H3,(H,28,29)
InChIKeyQASMWYDQHVGUOX-UHFFFAOYSA-N
XLogP7.93
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 ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1-hydroxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 175054527
2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69476910
2,2-bis(7-methyloctyl)hexanedioic acid;cyclohexane-1,1-dicarboxylic acid
CID 122455200
bis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate
CID 121388128
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid
CID 151307557
4-(2,14-dimethylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262490
1-(difluoromethoxycarbonyl)cyclopentane-1-carboxylic acid
CID 170443051
6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69476975
1-(2-carboxy-1-hydroxy-2-methylpropoxy)carbonylcyclohexane-1-carboxylic acid
CID 142658136
2-methylpentan-3-yl 1-methylcyclohexane-1-carboxylate
CID 129191712
[1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate
CID 140866507
1-(3-methylbutoxy)cycloheptane-1-carboxylic acid
CID 114988579

Frequently Asked Questions

What is the IUPAC name of 1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141031034) is 1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)CCCCCCCCCCCCC(OC(=O)C1(C(=O)O)CCCCC1)C(C)C.
What is the InChIKey of 1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is QASMWYDQHVGUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-22(2)18-14-11-9-7-5-6-8-10-12-15-19-24(23(3)4)31-26(30)27(25(28)29)20-16-13-17-21-27/h22-24H,5-21H2,1-4H3,(H,28,29).
What are the key properties of 1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid?
1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 438.69 g/mol, XLogP of 7.93, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141031034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).