1-phenylpentane-1,2-di(18O2)one

C11H12O2 — CID 53475284

IUPAC1-phenylpentane-1,2-di(18O2)one
SMILESCCCC(=[18O])C(=[18O])c1ccccc1
InChIInChI=1S/C11H12O2/c1-2-6-10(12)11(13)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3/i12+2,13+2
InChIKeyPPUJONYIVOFJLM-SURNXMRXSA-N
MW180.22 g/mol
LogP2.24
Rot. Bonds4

About 1-phenylpentane-1,2-di(18O2)one

1-phenylpentane-1,2-di(18O2)one (PubChem CID 53475284) has the molecular formula C11H12O2 and a molecular weight of 180.22 g/mol. Its IUPAC name is 1-phenylpentane-1,2-di(18O2)one.

Molecular Properties

Compound Name1-phenylpentane-1,2-di(18O2)one
PubChem CID53475284
Molecular FormulaC11H12O2
Molecular Weight180.22 g/mol
Exact Mass180.09
IUPAC Name1-phenylpentane-1,2-di(18O2)one
SMILESCCCC(=[18O])C(=[18O])c1ccccc1
InChIInChI=1S/C11H12O2/c1-2-6-10(12)11(13)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3/i12+2,13+2
InChIKeyPPUJONYIVOFJLM-SURNXMRXSA-N
XLogP2.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

pent-1-en-2-ylbenzene
CID 521761
1,2-diphenylethane-1,2-di(18O2)one
CID 101209635
1-phenylbutan-1-one
CID 10315
1-phenylbutan-1-one;hydrobromide
CID 139638507
methanethiol;1-phenylbutan-1-one
CID 143799522
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
molecular hydrogen;1-phenylbutan-1-one
CID 142208814
pentan-2-one;1-phenylethanone
CID 142883835
1-(4-benzoylphenyl)pentan-2-one
CID 70524475
butanoic acid;2-hydroxy-1-phenylethanone
CID 175969128
1,1-difluorohept-1-en-2-ylbenzene
CID 10954812
[(E)-hept-2-en-3-yl]benzene
CID 14568345

Frequently Asked Questions

What is the IUPAC name of 1-phenylpentane-1,2-di(18O2)one?
The IUPAC name of 1-phenylpentane-1,2-di(18O2)one (CID 53475284) is 1-phenylpentane-1,2-di(18O2)one.
What is the SMILES notation for 1-phenylpentane-1,2-di(18O2)one?
The canonical SMILES for 1-phenylpentane-1,2-di(18O2)one is CCCC(=[18O])C(=[18O])c1ccccc1.
What is the InChIKey of 1-phenylpentane-1,2-di(18O2)one?
The InChIKey is PPUJONYIVOFJLM-SURNXMRXSA-N. The full InChI is InChI=1S/C11H12O2/c1-2-6-10(12)11(13)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3/i12+2,13+2.
What are the key properties of 1-phenylpentane-1,2-di(18O2)one?
1-phenylpentane-1,2-di(18O2)one has a molecular weight of 180.22 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpentane-1,2-di(18O2)one is sourced from PubChem (CID 53475284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).