4-acetyl-2-methyliminohept-3-enoic acid

C10H15NO3 — CID 123795139

IUPAC4-acetyl-2-methyliminohept-3-enoic acid
SMILESCCCC(=C/C(=N/C)C(=O)O)C(C)=O
InChIInChI=1S/C10H15NO3/c1-4-5-8(7(2)12)6-9(11-3)10(13)14/h6H,4-5H2,1-3H3,(H,13,14)/b8-6?,11-9-
InChIKeyWLAVFJRRTUPYDN-VQEFJVPZSA-N
MW197.23 g/mol
LogP1.46
Rot. Bonds5

About 4-acetyl-2-methyliminohept-3-enoic acid

4-acetyl-2-methyliminohept-3-enoic acid (PubChem CID 123795139) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 4-acetyl-2-methyliminohept-3-enoic acid.

Molecular Properties

Compound Name4-acetyl-2-methyliminohept-3-enoic acid
PubChem CID123795139
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name4-acetyl-2-methyliminohept-3-enoic acid
SMILESCCCC(=C/C(=N/C)C(=O)O)C(C)=O
InChIInChI=1S/C10H15NO3/c1-4-5-8(7(2)12)6-9(11-3)10(13)14/h6H,4-5H2,1-3H3,(H,13,14)/b8-6?,11-9-
InChIKeyWLAVFJRRTUPYDN-VQEFJVPZSA-N
XLogP1.46
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-acetyl-2-methyliminohept-3-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

(Z)-4-amino-2-methyliminohex-3-enoic acid
CID 145463357
(2E)-2-(hydroxymethylidene)pentanoic acid
CID 88655621
3-propylhept-3-en-2-one
CID 537652
(E)-3-acetyltridec-2-enoic acid
CID 87707693
3-methyliminohexan-2-one
CID 123425712
(Z)-2-methyliminohex-3-enoic acid
CID 143547971
2-(acetyloxymethylidene)pentanoic acid
CID 175032369
4-butyl-2-methylhexa-2,4-dienedioic acid
CID 87309665
(Z)-3-carbamoylhex-2-enoic acid
CID 87098974
2-propylhex-2-enedioic acid
CID 163107431
formaldehyde;2-methyl-4-oxohept-2-enoic acid
CID 88664634
butane-2,3-dione;pentan-2-one
CID 160941626

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-methyliminohept-3-enoic acid?
The IUPAC name of 4-acetyl-2-methyliminohept-3-enoic acid (CID 123795139) is 4-acetyl-2-methyliminohept-3-enoic acid.
What is the SMILES notation for 4-acetyl-2-methyliminohept-3-enoic acid?
The canonical SMILES for 4-acetyl-2-methyliminohept-3-enoic acid is CCCC(=C/C(=N/C)C(=O)O)C(C)=O.
What is the InChIKey of 4-acetyl-2-methyliminohept-3-enoic acid?
The InChIKey is WLAVFJRRTUPYDN-VQEFJVPZSA-N. The full InChI is InChI=1S/C10H15NO3/c1-4-5-8(7(2)12)6-9(11-3)10(13)14/h6H,4-5H2,1-3H3,(H,13,14)/b8-6?,11-9-.
What are the key properties of 4-acetyl-2-methyliminohept-3-enoic acid?
4-acetyl-2-methyliminohept-3-enoic acid has a molecular weight of 197.23 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-methyliminohept-3-enoic acid is sourced from PubChem (CID 123795139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).