3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione

C21H30O6 — CID 157064477

IUPAC3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione
SMILESC=CC(CCC)C1CC(=O)OC1=O.C=CC(CCCC)C1CC(=O)OC1=O
InChIInChI=1S/C11H16O3.C10H14O3/c1-3-5-6-8(4-2)9-7-10(12)14-11(9)13;1-3-5-7(4-2)8-6-9(11)13-10(8)12/h4,8-9H,2-3,5-7H2,1H3;4,7-8H,2-3,5-6H2,1H3
InChIKeyABSFOAMTMLOUAZ-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.75
Rot. Bonds9

About 3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione

3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione (PubChem CID 157064477) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione.

Molecular Properties

Compound Name3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione
PubChem CID157064477
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione
SMILESC=CC(CCC)C1CC(=O)OC1=O.C=CC(CCCC)C1CC(=O)OC1=O
InChIInChI=1S/C11H16O3.C10H14O3/c1-3-5-6-8(4-2)9-7-10(12)14-11(9)13;1-3-5-7(4-2)8-6-9(11)13-10(8)12/h4,8-9H,2-3,5-7H2,1H3;4,7-8H,2-3,5-6H2,1H3
InChIKeyABSFOAMTMLOUAZ-UHFFFAOYSA-N
XLogP3.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione 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-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione?
The IUPAC name of 3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione (CID 157064477) is 3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione.
What is the SMILES notation for 3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione?
The canonical SMILES for 3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione is C=CC(CCC)C1CC(=O)OC1=O.C=CC(CCCC)C1CC(=O)OC1=O.
What is the InChIKey of 3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione?
The InChIKey is ABSFOAMTMLOUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3.C10H14O3/c1-3-5-6-8(4-2)9-7-10(12)14-11(9)13;1-3-5-7(4-2)8-6-9(11)13-10(8)12/h4,8-9H,2-3,5-7H2,1H3;4,7-8H,2-3,5-6H2,1H3.
What are the key properties of 3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione?
3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione has a molecular weight of 378.47 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione is sourced from PubChem (CID 157064477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).