2-[(4-hexylcyclohexanecarbonyl)amino]-3-methylbutanoic acid

C18H33NO3 — CID 15987950

IUPAC2-[(4-hexylcyclohexanecarbonyl)amino]-3-methylbutanoic acid
SMILESCCCCCCC1CCC(C(=O)NC(C(=O)O)C(C)C)CC1
InChIInChI=1S/C18H33NO3/c1-4-5-6-7-8-14-9-11-15(12-10-14)17(20)19-16(13(2)3)18(21)22/h13-16H,4-12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyCWHOYXWRJCYYAT-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.99
Rot. Bonds9

About 2-[(4-hexylcyclohexanecarbonyl)amino]-3-methylbutanoic acid

2-[(4-hexylcyclohexanecarbonyl)amino]-3-methylbutanoic acid (PubChem CID 15987950) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-[(4-hexylcyclohexanecarbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-hexylcyclohexanecarbonyl)amino]-3-methylbutanoic acid
PubChem CID15987950
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name2-[(4-hexylcyclohexanecarbonyl)amino]-3-methylbutanoic acid
SMILESCCCCCCC1CCC(C(=O)NC(C(=O)O)C(C)C)CC1
InChIInChI=1S/C18H33NO3/c1-4-5-6-7-8-14-9-11-15(12-10-14)17(20)19-16(13(2)3)18(21)22/h13-16H,4-12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyCWHOYXWRJCYYAT-UHFFFAOYSA-N
XLogP3.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hexylcyclohexanecarbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-hexylcyclohexanecarbonyl)amino]-3-methylbutanoic acid (CID 15987950) is 2-[(4-hexylcyclohexanecarbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-hexylcyclohexanecarbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-hexylcyclohexanecarbonyl)amino]-3-methylbutanoic acid is CCCCCCC1CCC(C(=O)NC(C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-[(4-hexylcyclohexanecarbonyl)amino]-3-methylbutanoic acid?
The InChIKey is CWHOYXWRJCYYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-4-5-6-7-8-14-9-11-15(12-10-14)17(20)19-16(13(2)3)18(21)22/h13-16H,4-12H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(4-hexylcyclohexanecarbonyl)amino]-3-methylbutanoic acid?
2-[(4-hexylcyclohexanecarbonyl)amino]-3-methylbutanoic acid has a molecular weight of 311.47 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hexylcyclohexanecarbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 15987950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).