(3-pentyldioxiran-3-yl)-phenylmethanone

C13H16O3 — CID 176657439

IUPAC(3-pentyldioxiran-3-yl)-phenylmethanone
SMILESCCCCCC1(C(=O)c2ccccc2)OO1
InChIInChI=1S/C13H16O3/c1-2-3-7-10-13(15-16-13)12(14)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyMGJLVACLOSSDHH-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.11
Rot. Bonds6

About (3-pentyldioxiran-3-yl)-phenylmethanone

(3-pentyldioxiran-3-yl)-phenylmethanone (PubChem CID 176657439) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (3-pentyldioxiran-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-pentyldioxiran-3-yl)-phenylmethanone
PubChem CID176657439
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(3-pentyldioxiran-3-yl)-phenylmethanone
SMILESCCCCCC1(C(=O)c2ccccc2)OO1
InChIInChI=1S/C13H16O3/c1-2-3-7-10-13(15-16-13)12(14)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyMGJLVACLOSSDHH-UHFFFAOYSA-N
XLogP3.11
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexane;1-phenylethanone
CID 160797049
3-butyldioxirane-3-carboxylic acid
CID 54475704
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
1-phenylheptadecan-1-one
CID 577626
ethane;1-phenylpentan-1-one
CID 143728184
2-undecylbenzimidazole-2-carboxylic acid
CID 150823870
benzoic acid;1-pentoxypentane
CID 70815519
2-pentyl-1-phenylheptan-1-one
CID 67882345
benzoic acid;tetradecylphosphane
CID 175118977
phenyl-(2-tridecylphenyl)methanone
CID 159151783

Frequently Asked Questions

What is the IUPAC name of (3-pentyldioxiran-3-yl)-phenylmethanone?
The IUPAC name of (3-pentyldioxiran-3-yl)-phenylmethanone (CID 176657439) is (3-pentyldioxiran-3-yl)-phenylmethanone.
What is the SMILES notation for (3-pentyldioxiran-3-yl)-phenylmethanone?
The canonical SMILES for (3-pentyldioxiran-3-yl)-phenylmethanone is CCCCCC1(C(=O)c2ccccc2)OO1.
What is the InChIKey of (3-pentyldioxiran-3-yl)-phenylmethanone?
The InChIKey is MGJLVACLOSSDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-7-10-13(15-16-13)12(14)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3.
What are the key properties of (3-pentyldioxiran-3-yl)-phenylmethanone?
(3-pentyldioxiran-3-yl)-phenylmethanone has a molecular weight of 220.27 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pentyldioxiran-3-yl)-phenylmethanone is sourced from PubChem (CID 176657439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).