4-carbamoyl-2-methylhex-4-enoic acid

C8H13NO3 — CID 58121306

IUPAC4-carbamoyl-2-methylhex-4-enoic acid
SMILESCC=C(CC(C)C(=O)O)C(N)=O
InChIInChI=1S/C8H13NO3/c1-3-6(7(9)10)4-5(2)8(11)12/h3,5H,4H2,1-2H3,(H2,9,10)(H,11,12)
InChIKeyIGCUTMWJNKPCAO-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.53
Rot. Bonds4

About 4-carbamoyl-2-methylhex-4-enoic acid

4-carbamoyl-2-methylhex-4-enoic acid (PubChem CID 58121306) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-carbamoyl-2-methylhex-4-enoic acid.

Molecular Properties

Compound Name4-carbamoyl-2-methylhex-4-enoic acid
PubChem CID58121306
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name4-carbamoyl-2-methylhex-4-enoic acid
SMILESCC=C(CC(C)C(=O)O)C(N)=O
InChIInChI=1S/C8H13NO3/c1-3-6(7(9)10)4-5(2)8(11)12/h3,5H,4H2,1-2H3,(H2,9,10)(H,11,12)
InChIKeyIGCUTMWJNKPCAO-UHFFFAOYSA-N
XLogP0.53
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-carbamoyl-2-methylhex-4-enoic acid?
The IUPAC name of 4-carbamoyl-2-methylhex-4-enoic acid (CID 58121306) is 4-carbamoyl-2-methylhex-4-enoic acid.
What is the SMILES notation for 4-carbamoyl-2-methylhex-4-enoic acid?
The canonical SMILES for 4-carbamoyl-2-methylhex-4-enoic acid is CC=C(CC(C)C(=O)O)C(N)=O.
What is the InChIKey of 4-carbamoyl-2-methylhex-4-enoic acid?
The InChIKey is IGCUTMWJNKPCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-6(7(9)10)4-5(2)8(11)12/h3,5H,4H2,1-2H3,(H2,9,10)(H,11,12).
What are the key properties of 4-carbamoyl-2-methylhex-4-enoic acid?
4-carbamoyl-2-methylhex-4-enoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoyl-2-methylhex-4-enoic acid is sourced from PubChem (CID 58121306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).