(3-hydroxy-4-oxohept-5-enyl) prop-2-enoate

C10H14O4 — CID 173366496

IUPAC(3-hydroxy-4-oxohept-5-enyl) prop-2-enoate
SMILESC=CC(=O)OCCC(O)C(=O)C=CC
InChIInChI=1S/C10H14O4/c1-3-5-8(11)9(12)6-7-14-10(13)4-2/h3-5,9,12H,2,6-7H2,1H3
InChIKeyHMEUVZSJEKEMTN-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.61
Rot. Bonds6

About (3-hydroxy-4-oxohept-5-enyl) prop-2-enoate

(3-hydroxy-4-oxohept-5-enyl) prop-2-enoate (PubChem CID 173366496) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3-hydroxy-4-oxohept-5-enyl) prop-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-4-oxohept-5-enyl) prop-2-enoate
PubChem CID173366496
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3-hydroxy-4-oxohept-5-enyl) prop-2-enoate
SMILESC=CC(=O)OCCC(O)C(=O)C=CC
InChIInChI=1S/C10H14O4/c1-3-5-8(11)9(12)6-7-14-10(13)4-2/h3-5,9,12H,2,6-7H2,1H3
InChIKeyHMEUVZSJEKEMTN-UHFFFAOYSA-N
XLogP0.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-hydroxy-4-oxohept-5-enyl) prop-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 (3-hydroxy-4-oxohept-5-enyl) prop-2-enoate?
The IUPAC name of (3-hydroxy-4-oxohept-5-enyl) prop-2-enoate (CID 173366496) is (3-hydroxy-4-oxohept-5-enyl) prop-2-enoate.
What is the SMILES notation for (3-hydroxy-4-oxohept-5-enyl) prop-2-enoate?
The canonical SMILES for (3-hydroxy-4-oxohept-5-enyl) prop-2-enoate is C=CC(=O)OCCC(O)C(=O)C=CC.
What is the InChIKey of (3-hydroxy-4-oxohept-5-enyl) prop-2-enoate?
The InChIKey is HMEUVZSJEKEMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-5-8(11)9(12)6-7-14-10(13)4-2/h3-5,9,12H,2,6-7H2,1H3.
What are the key properties of (3-hydroxy-4-oxohept-5-enyl) prop-2-enoate?
(3-hydroxy-4-oxohept-5-enyl) prop-2-enoate has a molecular weight of 198.22 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-oxohept-5-enyl) prop-2-enoate is sourced from PubChem (CID 173366496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).