2-carbamoyl-2-methylhex-5-enoic acid

C8H13NO3 — CID 114899922

IUPAC2-carbamoyl-2-methylhex-5-enoic acid
SMILESC=CCCC(C)(C(N)=O)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-5-8(2,6(9)10)7(11)12/h3H,1,4-5H2,2H3,(H2,9,10)(H,11,12)
InChIKeyMXZFYWBVJDOJSK-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.53
Rot. Bonds5

About 2-carbamoyl-2-methylhex-5-enoic acid

2-carbamoyl-2-methylhex-5-enoic acid (PubChem CID 114899922) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-carbamoyl-2-methylhex-5-enoic acid.

Molecular Properties

Compound Name2-carbamoyl-2-methylhex-5-enoic acid
PubChem CID114899922
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-carbamoyl-2-methylhex-5-enoic acid
SMILESC=CCCC(C)(C(N)=O)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-5-8(2,6(9)10)7(11)12/h3H,1,4-5H2,2H3,(H2,9,10)(H,11,12)
InChIKeyMXZFYWBVJDOJSK-UHFFFAOYSA-N
XLogP0.53
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-carbamoyl-2-methylhex-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-(methylamino)hex-5-enamide
CID 104655918
2-carbamoyl-8-hydroxy-2-methyloctanoic acid
CID 107708146
2,2-diethylhex-5-enoic acid
CID 79006641
2-bromo-2-methylhept-6-enoic acid
CID 14195750
2-carbamoyl-4-ethoxy-2-methylbutanoic acid
CID 114899702
2-carbamoyl-2-methyl-4-propan-2-yloxybutanoic acid
CID 114899712
2-amino-2-methyldec-9-enoic acid
CID 76833646
2-methoxycarbonyl-2-methylnon-8-enoic acid
CID 107010769
2,2-dimethylhex-5-enyl 2-iodoacetate
CID 89391673
2-amino-2-pent-4-enylhept-6-enoic acid
CID 87318887
2-carbamoyl-2,4-dimethylpentanoic acid
CID 114899918
2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid
CID 106440927

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-2-methylhex-5-enoic acid?
The IUPAC name of 2-carbamoyl-2-methylhex-5-enoic acid (CID 114899922) is 2-carbamoyl-2-methylhex-5-enoic acid.
What is the SMILES notation for 2-carbamoyl-2-methylhex-5-enoic acid?
The canonical SMILES for 2-carbamoyl-2-methylhex-5-enoic acid is C=CCCC(C)(C(N)=O)C(=O)O.
What is the InChIKey of 2-carbamoyl-2-methylhex-5-enoic acid?
The InChIKey is MXZFYWBVJDOJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-4-5-8(2,6(9)10)7(11)12/h3H,1,4-5H2,2H3,(H2,9,10)(H,11,12).
What are the key properties of 2-carbamoyl-2-methylhex-5-enoic acid?
2-carbamoyl-2-methylhex-5-enoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-2-methylhex-5-enoic acid is sourced from PubChem (CID 114899922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).