2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane

C24H38O2 — CID 101312947

IUPAC2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane
SMILESC/C=C/CCCCCCCCCCCc1ccc(OCC2(C)CO2)cc1
InChIInChI=1S/C24H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)25-20-24(2)21-26-24/h3-4,16-19H,5-15,20-21H2,1-2H3/b4-3+
InChIKeyDCFMZQIOYFKVQH-ONEGZZNKSA-N
MW358.57 g/mol
LogP6.87
Rot. Bonds15

About 2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane

2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane (PubChem CID 101312947) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is 2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane
PubChem CID101312947
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane
SMILESC/C=C/CCCCCCCCCCCc1ccc(OCC2(C)CO2)cc1
InChIInChI=1S/C24H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)25-20-24(2)21-26-24/h3-4,16-19H,5-15,20-21H2,1-2H3/b4-3+
InChIKeyDCFMZQIOYFKVQH-ONEGZZNKSA-N
XLogP6.87
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 56.87
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-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane (CID 101312947) is 2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane is C/C=C/CCCCCCCCCCCc1ccc(OCC2(C)CO2)cc1.
What is the InChIKey of 2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane?
The InChIKey is DCFMZQIOYFKVQH-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)25-20-24(2)21-26-24/h3-4,16-19H,5-15,20-21H2,1-2H3/b4-3+.
What are the key properties of 2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane?
2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane has a molecular weight of 358.57 g/mol, XLogP of 6.87, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[(E)-tetradec-12-enyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 101312947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).