6,7-dihydroxy-7-phenylhept-3-en-2-one

C13H16O3 — CID 142690833

IUPAC6,7-dihydroxy-7-phenylhept-3-en-2-one
SMILESCC(=O)C=CCC(O)C(O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-10(14)6-5-9-12(15)13(16)11-7-3-2-4-8-11/h2-8,12-13,15-16H,9H2,1H3
InChIKeyQWCBXANIRMHQCA-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.62
Rot. Bonds5

About 6,7-dihydroxy-7-phenylhept-3-en-2-one

6,7-dihydroxy-7-phenylhept-3-en-2-one (PubChem CID 142690833) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6,7-dihydroxy-7-phenylhept-3-en-2-one.

Molecular Properties

Compound Name6,7-dihydroxy-7-phenylhept-3-en-2-one
PubChem CID142690833
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name6,7-dihydroxy-7-phenylhept-3-en-2-one
SMILESCC(=O)C=CCC(O)C(O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-10(14)6-5-9-12(15)13(16)11-7-3-2-4-8-11/h2-8,12-13,15-16H,9H2,1H3
InChIKeyQWCBXANIRMHQCA-UHFFFAOYSA-N
XLogP1.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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6,6-dihydroxyhex-3-en-2-one
CID 91384953
5-phenylsulfanylpent-3-en-2-one
CID 57042164
(3,4-dihydroxy-4-phenylbutyl) acetate
CID 123233142
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777
3,4-dihydroxy-4-phenylbutanamide
CID 171898569
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(E)-1-phenylhex-3-ene-1,5-dione
CID 15568424
(E)-6-phenylsulfanylhex-3-en-2-one
CID 71110058
hex-3-en-2-one;styrene
CID 159171709
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-7-phenylhept-3-en-2-one?
The IUPAC name of 6,7-dihydroxy-7-phenylhept-3-en-2-one (CID 142690833) is 6,7-dihydroxy-7-phenylhept-3-en-2-one.
What is the SMILES notation for 6,7-dihydroxy-7-phenylhept-3-en-2-one?
The canonical SMILES for 6,7-dihydroxy-7-phenylhept-3-en-2-one is CC(=O)C=CCC(O)C(O)c1ccccc1.
What is the InChIKey of 6,7-dihydroxy-7-phenylhept-3-en-2-one?
The InChIKey is QWCBXANIRMHQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-10(14)6-5-9-12(15)13(16)11-7-3-2-4-8-11/h2-8,12-13,15-16H,9H2,1H3.
What are the key properties of 6,7-dihydroxy-7-phenylhept-3-en-2-one?
6,7-dihydroxy-7-phenylhept-3-en-2-one has a molecular weight of 220.27 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-7-phenylhept-3-en-2-one is sourced from PubChem (CID 142690833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).