2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane

C27H44O2 — CID 101313191

IUPAC2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane
SMILESCCCCCCCCC/C=C/CCCCCCc1cccc(OCC2(C)CO2)c1
InChIInChI=1S/C27H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-20-18-21-26(22-25)28-23-27(2)24-29-27/h11-12,18,20-22H,3-10,13-17,19,23-24H2,1-2H3/b12-11+
InChIKeyISUVHXVAFFYHHO-VAWYXSNFSA-N
MW400.65 g/mol
LogP8.04
Rot. Bonds18

About 2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane

2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane (PubChem CID 101313191) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane.

Molecular Properties

Compound Name2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane
PubChem CID101313191
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane
SMILESCCCCCCCCC/C=C/CCCCCCc1cccc(OCC2(C)CO2)c1
InChIInChI=1S/C27H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-20-18-21-26(22-25)28-23-27(2)24-29-27/h11-12,18,20-22H,3-10,13-17,19,23-24H2,1-2H3/b12-11+
InChIKeyISUVHXVAFFYHHO-VAWYXSNFSA-N
XLogP8.04
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane 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 2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane?
The IUPAC name of 2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane (CID 101313191) is 2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane.
What is the SMILES notation for 2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane?
The canonical SMILES for 2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane is CCCCCCCCC/C=C/CCCCCCc1cccc(OCC2(C)CO2)c1.
What is the InChIKey of 2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane?
The InChIKey is ISUVHXVAFFYHHO-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-20-18-21-26(22-25)28-23-27(2)24-29-27/h11-12,18,20-22H,3-10,13-17,19,23-24H2,1-2H3/b12-11+.
What are the key properties of 2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane?
2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane has a molecular weight of 400.65 g/mol, XLogP of 8.04, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-heptadec-7-enyl]phenoxy]methyl]-2-methyloxirane is sourced from PubChem (CID 101313191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).