(E)-5,5,5-trimethoxypent-3-en-2-one

C8H14O4 — CID 5372681

IUPAC(E)-5,5,5-trimethoxypent-3-en-2-one
SMILESCOC(/C=C/C(C)=O)(OC)OC
InChIInChI=1S/C8H14O4/c1-7(9)5-6-8(10-2,11-3)12-4/h5-6H,1-4H3/b6-5+
InChIKeyKELVGRSLQCNMGL-AATRIKPKSA-N
MW174.20 g/mol
LogP0.72
Rot. Bonds5

About (E)-5,5,5-trimethoxypent-3-en-2-one

(E)-5,5,5-trimethoxypent-3-en-2-one (PubChem CID 5372681) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (E)-5,5,5-trimethoxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-5,5,5-trimethoxypent-3-en-2-one
PubChem CID5372681
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(E)-5,5,5-trimethoxypent-3-en-2-one
SMILESCOC(/C=C/C(C)=O)(OC)OC
InChIInChI=1S/C8H14O4/c1-7(9)5-6-8(10-2,11-3)12-4/h5-6H,1-4H3/b6-5+
InChIKeyKELVGRSLQCNMGL-AATRIKPKSA-N
XLogP0.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-5,5,5-trimethoxypent-3-en-2-one 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 (E)-5,5,5-trimethoxypent-3-en-2-one?
The IUPAC name of (E)-5,5,5-trimethoxypent-3-en-2-one (CID 5372681) is (E)-5,5,5-trimethoxypent-3-en-2-one.
What is the SMILES notation for (E)-5,5,5-trimethoxypent-3-en-2-one?
The canonical SMILES for (E)-5,5,5-trimethoxypent-3-en-2-one is COC(/C=C/C(C)=O)(OC)OC.
What is the InChIKey of (E)-5,5,5-trimethoxypent-3-en-2-one?
The InChIKey is KELVGRSLQCNMGL-AATRIKPKSA-N. The full InChI is InChI=1S/C8H14O4/c1-7(9)5-6-8(10-2,11-3)12-4/h5-6H,1-4H3/b6-5+.
What are the key properties of (E)-5,5,5-trimethoxypent-3-en-2-one?
(E)-5,5,5-trimethoxypent-3-en-2-one has a molecular weight of 174.20 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5,5-trimethoxypent-3-en-2-one is sourced from PubChem (CID 5372681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).