2-(butylcarbamoyl)-2-methyloctanoic acid

C14H27NO3 — CID 140981558

IUPAC2-(butylcarbamoyl)-2-methyloctanoic acid
SMILESCCCCCCC(C)(C(=O)O)C(=O)NCCCC
InChIInChI=1S/C14H27NO3/c1-4-6-8-9-10-14(3,13(17)18)12(16)15-11-7-5-2/h4-11H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyBYBUCFQTMXLGKD-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.96
Rot. Bonds10

About 2-(butylcarbamoyl)-2-methyloctanoic acid

2-(butylcarbamoyl)-2-methyloctanoic acid (PubChem CID 140981558) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-(butylcarbamoyl)-2-methyloctanoic acid.

Molecular Properties

Compound Name2-(butylcarbamoyl)-2-methyloctanoic acid
PubChem CID140981558
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-(butylcarbamoyl)-2-methyloctanoic acid
SMILESCCCCCCC(C)(C(=O)O)C(=O)NCCCC
InChIInChI=1S/C14H27NO3/c1-4-6-8-9-10-14(3,13(17)18)12(16)15-11-7-5-2/h4-11H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyBYBUCFQTMXLGKD-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-heptyl-2-methylpropanedioic acid
CID 89147986
2-(cyclopropylcarbamoyl)-2-methylundecanoic acid
CID 114900288
2,2-dimethyl-N-tetradecylpropanamide
CID 11220230
N-(4,4-dimethyltridecyl)-2,2,2-trifluoroacetamide
CID 150813708
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-(diethylcarbamoyl)-2-methylpentadecanoic acid
CID 101279101
2-carbamothioyl-N-decyl-2-methylbutanamide
CID 114292426
1-(6,6-dimethylheptyl)-3-pentylurea
CID 143912834
2-(ethylamino)-2-methyl-N-octylpropanamide
CID 113337256
2,2-dimethyldocosanoic acid
CID 23471202
2-decyl-2-methyltetradecanoic acid
CID 611890

Frequently Asked Questions

What is the IUPAC name of 2-(butylcarbamoyl)-2-methyloctanoic acid?
The IUPAC name of 2-(butylcarbamoyl)-2-methyloctanoic acid (CID 140981558) is 2-(butylcarbamoyl)-2-methyloctanoic acid.
What is the SMILES notation for 2-(butylcarbamoyl)-2-methyloctanoic acid?
The canonical SMILES for 2-(butylcarbamoyl)-2-methyloctanoic acid is CCCCCCC(C)(C(=O)O)C(=O)NCCCC.
What is the InChIKey of 2-(butylcarbamoyl)-2-methyloctanoic acid?
The InChIKey is BYBUCFQTMXLGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-6-8-9-10-14(3,13(17)18)12(16)15-11-7-5-2/h4-11H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-(butylcarbamoyl)-2-methyloctanoic acid?
2-(butylcarbamoyl)-2-methyloctanoic acid has a molecular weight of 257.37 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamoyl)-2-methyloctanoic acid is sourced from PubChem (CID 140981558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).