2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane

C27H44O2 — CID 101313180

IUPAC2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane
SMILESCCCC/C=C/CCCCCCCCCCCc1ccccc1OCC1(C)CO1
InChIInChI=1S/C27H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-19-22-26(25)28-23-27(2)24-29-27/h6-7,18-19,21-22H,3-5,8-17,20,23-24H2,1-2H3/b7-6+
InChIKeySJROGSGSWOLVRE-VOTSOKGWSA-N
MW400.65 g/mol
LogP8.04
Rot. Bonds18

About 2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane

2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane (PubChem CID 101313180) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane.

Molecular Properties

Compound Name2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane
PubChem CID101313180
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane
SMILESCCCC/C=C/CCCCCCCCCCCc1ccccc1OCC1(C)CO1
InChIInChI=1S/C27H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-19-22-26(25)28-23-27(2)24-29-27/h6-7,18-19,21-22H,3-5,8-17,20,23-24H2,1-2H3/b7-6+
InChIKeySJROGSGSWOLVRE-VOTSOKGWSA-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'}

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Related Compounds

2-[[2-[(E)-hexadec-11-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313086
2-methyl-2-[[2-[(E)-octadec-11-enyl]phenoxy]methyl]oxirane
CID 101313278
2-[[2-[(E)-heptadec-3-enyl]phenoxy]methyl]-2-methyloxirane
CID 101313171
2-methyl-2-[(2-undecylphenoxy)methyl]oxirane
CID 101312376
2-[[2-[(E)-dec-2-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312647
2-methyl-2-[(2-tridec-12-enylphenoxy)methyl]oxirane
CID 101312846
2-[[4-[(E)-dodec-7-enyl]phenoxy]methyl]-2-methyloxirane
CID 101312794
2-methyl-2-[[3-[(E)-tetradec-9-enyl]phenoxy]methyl]oxirane
CID 101312931
2-methyl-2-[[4-[(E)-tridec-5-enyl]phenoxy]methyl]oxirane
CID 101312863
2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane
CID 101313228
2-[[2-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313131
2-methyl-2-[[3-[(E)-tridec-6-enyl]phenoxy]methyl]oxirane
CID 101312852

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane?
The IUPAC name of 2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane (CID 101313180) is 2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane.
What is the SMILES notation for 2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane?
The canonical SMILES for 2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane is CCCC/C=C/CCCCCCCCCCCc1ccccc1OCC1(C)CO1.
What is the InChIKey of 2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane?
The InChIKey is SJROGSGSWOLVRE-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-19-22-26(25)28-23-27(2)24-29-27/h6-7,18-19,21-22H,3-5,8-17,20,23-24H2,1-2H3/b7-6+.
What are the key properties of 2-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane?
2-[[2-[(E)-heptadec-12-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-[[2-[(E)-heptadec-12-enyl]phenoxy]methyl]-2-methyloxirane is sourced from PubChem (CID 101313180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).