(4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone

C15H20O3 — CID 87794679

IUPAC(4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone
SMILESCCCCC[C@H]1O[C@@H]1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C15H20O3/c1-3-4-5-6-13-15(18-13)14(16)11-7-9-12(17-2)10-8-11/h7-10,13,15H,3-6H2,1-2H3/t13-,15+/m1/s1
InChIKeyDUOPBJPVKZPBTO-HIFRSBDPSA-N
MW248.32 g/mol
LogP3.23
Rot. Bonds7

About (4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone

(4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone (PubChem CID 87794679) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone
PubChem CID87794679
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone
SMILESCCCCC[C@H]1O[C@@H]1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C15H20O3/c1-3-4-5-6-13-15(18-13)14(16)11-7-9-12(17-2)10-8-11/h7-10,13,15H,3-6H2,1-2H3/t13-,15+/m1/s1
InChIKeyDUOPBJPVKZPBTO-HIFRSBDPSA-N
XLogP3.23
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-butylcyclohexyl)-(4-methoxyphenyl)methanone
CID 43160491
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
4-methoxy-N-pentylbenzamide
CID 3113360
[(1R,2R,4S,5R,6R)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate
CID 102509912
[(1S,2S,4R,5R,6S)-4-butyl-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl] 4-methoxybenzoate
CID 11131497
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
CID 15981538
[(2R,3R,6S)-2-butyl-6-methoxy-3,6-dihydro-2H-pyran-3-yl] 4-methoxybenzoate
CID 11834187
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
4-methoxy-N-nonylbenzamide
CID 3557385

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone (CID 87794679) is (4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone is CCCCC[C@H]1O[C@@H]1C(=O)c1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone?
The InChIKey is DUOPBJPVKZPBTO-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-4-5-6-13-15(18-13)14(16)11-7-9-12(17-2)10-8-11/h7-10,13,15H,3-6H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of (4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone?
(4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone has a molecular weight of 248.32 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone is sourced from PubChem (CID 87794679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).