2-[(3E)-hepta-3,6-dienyl]oxirane

C9H14O — CID 102073491

IUPAC2-[(3E)-hepta-3,6-dienyl]oxirane
SMILESC=CC/C=C/CCC1CO1
InChIInChI=1S/C9H14O/c1-2-3-4-5-6-7-9-8-10-9/h2,4-5,9H,1,3,6-8H2/b5-4+
InChIKeyQLCIJEKFVILOCM-SNAWJCMRSA-N
MW138.21 g/mol
LogP2.30
Rot. Bonds5

About 2-[(3E)-hepta-3,6-dienyl]oxirane

2-[(3E)-hepta-3,6-dienyl]oxirane (PubChem CID 102073491) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2-[(3E)-hepta-3,6-dienyl]oxirane.

Molecular Properties

Compound Name2-[(3E)-hepta-3,6-dienyl]oxirane
PubChem CID102073491
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2-[(3E)-hepta-3,6-dienyl]oxirane
SMILESC=CC/C=C/CCC1CO1
InChIInChI=1S/C9H14O/c1-2-3-4-5-6-7-9-8-10-9/h2,4-5,9H,1,3,6-8H2/b5-4+
InChIKeyQLCIJEKFVILOCM-SNAWJCMRSA-N
XLogP2.30
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(3E)-hepta-3,6-dienyl]oxirane with MolForge

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

Launch Full Analysis

Related Compounds

1,2-Epoxy-5-hexene
CID 66314
9-Oxabicyclo[6.1.0]non-4-ene
CID 5356565
1,2-Epoxy-5,9-cyclododecadiene
CID 5357430
(2S)-2-(But-3-en-1-yl)oxirane
CID 6999053
9,10-Epoxy-1,5-cyclododecadiene
CID 6025413
5,6-Epoxycyclooctene
CID 96238
(1R,8S)-Rel-9-oxabicyclo[6.1.0]non-4-ene
CID 6994296
(2R)-2-but-3-enyloxirane
CID 6999054
2-(4-Methylpent-3-enyl)oxirane
CID 13434371
2-[(E)-hex-3-enyl]oxirane
CID 19005258
2-[(Z)-hex-3-enyl]oxirane
CID 88848739
1,2-Epoxycyclododeca-5,9-diene
CID 79135

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hepta-3,6-dienyl]oxirane?
The IUPAC name of 2-[(3E)-hepta-3,6-dienyl]oxirane (CID 102073491) is 2-[(3E)-hepta-3,6-dienyl]oxirane.
What is the SMILES notation for 2-[(3E)-hepta-3,6-dienyl]oxirane?
The canonical SMILES for 2-[(3E)-hepta-3,6-dienyl]oxirane is C=CC/C=C/CCC1CO1.
What is the InChIKey of 2-[(3E)-hepta-3,6-dienyl]oxirane?
The InChIKey is QLCIJEKFVILOCM-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14O/c1-2-3-4-5-6-7-9-8-10-9/h2,4-5,9H,1,3,6-8H2/b5-4+.
What are the key properties of 2-[(3E)-hepta-3,6-dienyl]oxirane?
2-[(3E)-hepta-3,6-dienyl]oxirane has a molecular weight of 138.21 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hepta-3,6-dienyl]oxirane is sourced from PubChem (CID 102073491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).