4-oxopentan-2-yl (Z)-but-2-enoate

C9H14O3 — CID 87412034

IUPAC4-oxopentan-2-yl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OC(C)CC(C)=O
InChIInChI=1S/C9H14O3/c1-4-5-9(11)12-8(3)6-7(2)10/h4-5,8H,6H2,1-3H3/b5-4-
InChIKeyZDMNIZJEFFKHJG-PLNGDYQASA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds4

About 4-oxopentan-2-yl (Z)-but-2-enoate

4-oxopentan-2-yl (Z)-but-2-enoate (PubChem CID 87412034) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-oxopentan-2-yl (Z)-but-2-enoate.

Molecular Properties

Compound Name4-oxopentan-2-yl (Z)-but-2-enoate
PubChem CID87412034
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-oxopentan-2-yl (Z)-but-2-enoate
SMILESC/C=C\C(=O)OC(C)CC(C)=O
InChIInChI=1S/C9H14O3/c1-4-5-9(11)12-8(3)6-7(2)10/h4-5,8H,6H2,1-3H3/b5-4-
InChIKeyZDMNIZJEFFKHJG-PLNGDYQASA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-oxopentan-2-yl (Z)-but-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-oxopentan-2-yl (Z)-but-2-enoate?
The IUPAC name of 4-oxopentan-2-yl (Z)-but-2-enoate (CID 87412034) is 4-oxopentan-2-yl (Z)-but-2-enoate.
What is the SMILES notation for 4-oxopentan-2-yl (Z)-but-2-enoate?
The canonical SMILES for 4-oxopentan-2-yl (Z)-but-2-enoate is C/C=C\C(=O)OC(C)CC(C)=O.
What is the InChIKey of 4-oxopentan-2-yl (Z)-but-2-enoate?
The InChIKey is ZDMNIZJEFFKHJG-PLNGDYQASA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-9(11)12-8(3)6-7(2)10/h4-5,8H,6H2,1-3H3/b5-4-.
What are the key properties of 4-oxopentan-2-yl (Z)-but-2-enoate?
4-oxopentan-2-yl (Z)-but-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentan-2-yl (Z)-but-2-enoate is sourced from PubChem (CID 87412034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).