5-hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one

C16H20O2 — CID 138975447

IUPAC5-hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one
SMILESC=CC(=O)C(C)C(O)(CC(=C)C)c1ccccc1
InChIInChI=1S/C16H20O2/c1-5-15(17)13(4)16(18,11-12(2)3)14-9-7-6-8-10-14/h5-10,13,18H,1-2,11H2,3-4H3
InChIKeyVGVOZDDFTDYZIW-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.23
Rot. Bonds6

About 5-hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one

5-hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one (PubChem CID 138975447) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 5-hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one.

Molecular Properties

Compound Name5-hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one
PubChem CID138975447
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name5-hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one
SMILESC=CC(=O)C(C)C(O)(CC(=C)C)c1ccccc1
InChIInChI=1S/C16H20O2/c1-5-15(17)13(4)16(18,11-12(2)3)14-9-7-6-8-10-14/h5-10,13,18H,1-2,11H2,3-4H3
InChIKeyVGVOZDDFTDYZIW-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Dodecyl-3-hydroxy-1,4-naphthoquinone
CID 14672776
rel-(1R,2S)-2-Hydroxy-2-phenylcyclohexanecarboxylic acid
CID 68776
Hydrolapachol
CID 76864
Mls002638215
CID 223673
1-(4-(2-Hydroxypropan-2-yl)phenyl)ethan-1-one
CID 41122
2-(Hydroxy-phenylmethyl)cyclopent-2-en-1-one
CID 11030566
4-Hydroxy-3,4-diphenyl-cyclopent-2-enone
CID 227383
2-Hydroxy-1,2-diphenyl-1-propanone
CID 344693
Stk329392
CID 11041240
(E)-6,6,6-trifluoro-5-hydroxy-1,5-diphenylhex-1-en-3-one
CID 5290861
6,6,7,7-Tetrafluoro-5-hydroxy-1,5-diphenyl-1-hepten-3-one
CID 5290862
2,5-Cyclohexadien-1-one, 4-hydroxy-4-phenyl-
CID 179550

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one?
The IUPAC name of 5-hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one (CID 138975447) is 5-hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one.
What is the SMILES notation for 5-hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one?
The canonical SMILES for 5-hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one is C=CC(=O)C(C)C(O)(CC(=C)C)c1ccccc1.
What is the InChIKey of 5-hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one?
The InChIKey is VGVOZDDFTDYZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-5-15(17)13(4)16(18,11-12(2)3)14-9-7-6-8-10-14/h5-10,13,18H,1-2,11H2,3-4H3.
What are the key properties of 5-hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one?
5-hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one has a molecular weight of 244.33 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4,7-dimethyl-5-phenylocta-1,7-dien-3-one is sourced from PubChem (CID 138975447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).