1-phenylhexane-2,5-dione

C12H14O2 — CID 10035428

IUPAC1-phenylhexane-2,5-dione
SMILESCC(=O)CCC(=O)Cc1ccccc1
InChIInChI=1S/C12H14O2/c1-10(13)7-8-12(14)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyUCMOERVVSJLUHT-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.17
Rot. Bonds5

About 1-phenylhexane-2,5-dione

1-phenylhexane-2,5-dione (PubChem CID 10035428) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 1-phenylhexane-2,5-dione.

Molecular Properties

Compound Name1-phenylhexane-2,5-dione
PubChem CID10035428
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name1-phenylhexane-2,5-dione
SMILESCC(=O)CCC(=O)Cc1ccccc1
InChIInChI=1S/C12H14O2/c1-10(13)7-8-12(14)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyUCMOERVVSJLUHT-UHFFFAOYSA-N
XLogP2.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 146832793
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tert-butyl 4-oxo-5-phenylpentanoate
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4-ethylsulfanyl-1-phenylbutan-2-one
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5-amino-5-methyl-1-phenylhexan-2-one
CID 116571213
tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)
CID 18435295
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CID 16701
6-amino-1-phenylhexan-2-one
CID 57063081

Frequently Asked Questions

What is the IUPAC name of 1-phenylhexane-2,5-dione?
The IUPAC name of 1-phenylhexane-2,5-dione (CID 10035428) is 1-phenylhexane-2,5-dione.
What is the SMILES notation for 1-phenylhexane-2,5-dione?
The canonical SMILES for 1-phenylhexane-2,5-dione is CC(=O)CCC(=O)Cc1ccccc1.
What is the InChIKey of 1-phenylhexane-2,5-dione?
The InChIKey is UCMOERVVSJLUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-10(13)7-8-12(14)9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3.
What are the key properties of 1-phenylhexane-2,5-dione?
1-phenylhexane-2,5-dione has a molecular weight of 190.24 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylhexane-2,5-dione is sourced from PubChem (CID 10035428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).