(E)-5-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol

C12H22O3 — CID 154950363

IUPAC(E)-5-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol
SMILESC/C(=C\CCCO)CCOCCC1CO1
InChIInChI=1S/C12H22O3/c1-11(4-2-3-7-13)5-8-14-9-6-12-10-15-12/h4,12-13H,2-3,5-10H2,1H3/b11-4+
InChIKeyXPNSWOROVPJQMM-NYYWCZLTSA-N
MW214.30 g/mol
LogP1.90
Rot. Bonds9

About (E)-5-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol

(E)-5-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol (PubChem CID 154950363) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (E)-5-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol.

Molecular Properties

Compound Name(E)-5-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol
PubChem CID154950363
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(E)-5-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol
SMILESC/C(=C\CCCO)CCOCCC1CO1
InChIInChI=1S/C12H22O3/c1-11(4-2-3-7-13)5-8-14-9-6-12-10-15-12/h4,12-13H,2-3,5-10H2,1H3/b11-4+
InChIKeyXPNSWOROVPJQMM-NYYWCZLTSA-N
XLogP1.90
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-5-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol 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-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol?
The IUPAC name of (E)-5-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol (CID 154950363) is (E)-5-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol.
What is the SMILES notation for (E)-5-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol?
The canonical SMILES for (E)-5-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol is C/C(=C\CCCO)CCOCCC1CO1.
What is the InChIKey of (E)-5-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol?
The InChIKey is XPNSWOROVPJQMM-NYYWCZLTSA-N. The full InChI is InChI=1S/C12H22O3/c1-11(4-2-3-7-13)5-8-14-9-6-12-10-15-12/h4,12-13H,2-3,5-10H2,1H3/b11-4+.
What are the key properties of (E)-5-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol?
(E)-5-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol has a molecular weight of 214.30 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-7-[2-(oxiran-2-yl)ethoxy]hept-4-en-1-ol is sourced from PubChem (CID 154950363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).