2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane

C23H36O2 — CID 101312846

IUPAC2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane
SMILESC=CCCCCCCCCCCCc1ccccc1OCC1(C)CO1
InChIInChI=1S/C23H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-17-14-15-18-22(21)24-19-23(2)20-25-23/h3,14-15,17-18H,1,4-13,16,19-20H2,2H3
InChIKeyOXYLNLQJRMLPDO-UHFFFAOYSA-N
MW344.54 g/mol
LogP6.48
Rot. Bonds15

About 2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane

2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane (PubChem CID 101312846) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane.

Molecular Properties

Compound Name2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane
PubChem CID101312846
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane
SMILESC=CCCCCCCCCCCCc1ccccc1OCC1(C)CO1
InChIInChI=1S/C23H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-17-14-15-18-22(21)24-19-23(2)20-25-23/h3,14-15,17-18H,1,4-13,16,19-20H2,2H3
InChIKeyOXYLNLQJRMLPDO-UHFFFAOYSA-N
XLogP6.48
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.48
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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Related Compounds

2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313180
2-methyl-2-[[2-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane
CID 101313278
2-[[2-[(E)-hexadec-11-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313086
2-methyl-2-[(2-undecylphenoxy)methyl]oxirane
CID 101312376
2-[[2-[(E)-heptadec-3-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313171
1-butoxy-2-non-8-enylbenzene
CID 18786588
2-methyl-2-[(3-octadec-17-enylphenoxy)methyl]oxirane
CID 101313301
2-[[2-[(E)-dec-2-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312647
2-[(2-non-8-enylphenoxy)methyl]oxirane
CID 101312578
2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetic acid
CID 87485339
methyl 2-[2-[[(2S)-2-methyloxiran-2-yl]methoxy]phenyl]acetate
CID 86640557
1-ethyl-2-hept-6-enoxybenzene
CID 107010566

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane?
The IUPAC name of 2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane (CID 101312846) is 2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane.
What is the SMILES notation for 2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane?
The canonical SMILES for 2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane is C=CCCCCCCCCCCCc1ccccc1OCC1(C)CO1.
What is the InChIKey of 2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane?
The InChIKey is OXYLNLQJRMLPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-17-14-15-18-22(21)24-19-23(2)20-25-23/h3,14-15,17-18H,1,4-13,16,19-20H2,2H3.
What are the key properties of 2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane?
2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane has a molecular weight of 344.54 g/mol, XLogP of 6.48, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane is sourced from PubChem (CID 101312846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).