2-(7-cyclopropyl-4-methyl-4-phenylheptyl)oxirane

C19H28O — CID 146482470

IUPAC2-(7-cyclopropyl-4-methyl-4-phenylheptyl)oxirane
SMILESCC(CCCC1CC1)(CCCC1CO1)c1ccccc1
InChIInChI=1S/C19H28O/c1-19(13-5-7-16-11-12-16,14-6-10-18-15-20-18)17-8-3-2-4-9-17/h2-4,8-9,16,18H,5-7,10-15H2,1H3
InChIKeyMITUURYDWPKCOF-UHFFFAOYSA-N
MW272.43 g/mol
LogP5.09
Rot. Bonds9

About 2-(7-cyclopropyl-4-methyl-4-phenylheptyl)oxirane

2-(7-cyclopropyl-4-methyl-4-phenylheptyl)oxirane (PubChem CID 146482470) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is 2-(7-cyclopropyl-4-methyl-4-phenylheptyl)oxirane.

Molecular Properties

Compound Name2-(7-cyclopropyl-4-methyl-4-phenylheptyl)oxirane
PubChem CID146482470
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name2-(7-cyclopropyl-4-methyl-4-phenylheptyl)oxirane
SMILESCC(CCCC1CC1)(CCCC1CO1)c1ccccc1
InChIInChI=1S/C19H28O/c1-19(13-5-7-16-11-12-16,14-6-10-18-15-20-18)17-8-3-2-4-9-17/h2-4,8-9,16,18H,5-7,10-15H2,1H3
InChIKeyMITUURYDWPKCOF-UHFFFAOYSA-N
XLogP5.09
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-cyclopropyl-4-methyl-4-phenylheptyl)oxirane?
The IUPAC name of 2-(7-cyclopropyl-4-methyl-4-phenylheptyl)oxirane (CID 146482470) is 2-(7-cyclopropyl-4-methyl-4-phenylheptyl)oxirane.
What is the SMILES notation for 2-(7-cyclopropyl-4-methyl-4-phenylheptyl)oxirane?
The canonical SMILES for 2-(7-cyclopropyl-4-methyl-4-phenylheptyl)oxirane is CC(CCCC1CC1)(CCCC1CO1)c1ccccc1.
What is the InChIKey of 2-(7-cyclopropyl-4-methyl-4-phenylheptyl)oxirane?
The InChIKey is MITUURYDWPKCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O/c1-19(13-5-7-16-11-12-16,14-6-10-18-15-20-18)17-8-3-2-4-9-17/h2-4,8-9,16,18H,5-7,10-15H2,1H3.
What are the key properties of 2-(7-cyclopropyl-4-methyl-4-phenylheptyl)oxirane?
2-(7-cyclopropyl-4-methyl-4-phenylheptyl)oxirane has a molecular weight of 272.43 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-cyclopropyl-4-methyl-4-phenylheptyl)oxirane is sourced from PubChem (CID 146482470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).