2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane

C27H44O2 — CID 101313247

IUPAC2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane
SMILESCCC/C=C/CCCCCCCCCCCCCc1cccc(OCC2CO2)c1
InChIInChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-20-18-21-26(22-25)28-23-27-24-29-27/h4-5,18,20-22,27H,2-3,6-17,19,23-24H2,1H3/b5-4+
InChIKeyLVNDHLKRAVQIOJ-SNAWJCMRSA-N
MW400.65 g/mol
LogP8.04
Rot. Bonds19

About 2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane

2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane (PubChem CID 101313247) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane
PubChem CID101313247
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane
SMILESCCC/C=C/CCCCCCCCCCCCCc1cccc(OCC2CO2)c1
InChIInChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-20-18-21-26(22-25)28-23-27-24-29-27/h4-5,18,20-22,27H,2-3,6-17,19,23-24H2,1H3/b5-4+
InChIKeyLVNDHLKRAVQIOJ-SNAWJCMRSA-N
XLogP8.04
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane (CID 101313247) is 2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane is CCC/C=C/CCCCCCCCCCCCCc1cccc(OCC2CO2)c1.
What is the InChIKey of 2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane?
The InChIKey is LVNDHLKRAVQIOJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-20-18-21-26(22-25)28-23-27-24-29-27/h4-5,18,20-22,27H,2-3,6-17,19,23-24H2,1H3/b5-4+.
What are the key properties of 2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane?
2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane has a molecular weight of 400.65 g/mol, XLogP of 8.04, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-octadec-14-enyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 101313247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).