methyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate

C21H34O4 — CID 174745773

IUPACmethyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCC1OC1(C(C)=O)C(=O)OC
InChIInChI=1S/C21H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(25-19,18(2)22)20(23)24-3/h8-9,11-12,19H,4-7,10,13-17H2,1-3H3/b9-8-,12-11-
InChIKeyDIWGVRKNULVHIN-MURFETPASA-N
MW350.50 g/mol
LogP4.92
Rot. Bonds14

About methyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate

methyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate (PubChem CID 174745773) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate
PubChem CID174745773
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCC1OC1(C(C)=O)C(=O)OC
InChIInChI=1S/C21H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(25-19,18(2)22)20(23)24-3/h8-9,11-12,19H,4-7,10,13-17H2,1-3H3/b9-8-,12-11-
InChIKeyDIWGVRKNULVHIN-MURFETPASA-N
XLogP4.92
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate 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 methyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate?
The IUPAC name of methyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate (CID 174745773) is methyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate?
The canonical SMILES for methyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate is CCCCC/C=C\C/C=C\CCCCCC1OC1(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate?
The InChIKey is DIWGVRKNULVHIN-MURFETPASA-N. The full InChI is InChI=1S/C21H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-21(25-19,18(2)22)20(23)24-3/h8-9,11-12,19H,4-7,10,13-17H2,1-3H3/b9-8-,12-11-.
What are the key properties of methyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate?
methyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 4.92, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-[(6Z,9Z)-pentadeca-6,9-dienyl]oxirane-2-carboxylate is sourced from PubChem (CID 174745773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).