3-hydroxy-5-methyl-3-phenylhex-5-en-2-one

C13H16O2 — CID 11769614

IUPAC3-hydroxy-5-methyl-3-phenylhex-5-en-2-one
SMILESC=C(C)CC(O)(C(C)=O)c1ccccc1
InChIInChI=1S/C13H16O2/c1-10(2)9-13(15,11(3)14)12-7-5-4-6-8-12/h4-8,15H,1,9H2,2-3H3
InChIKeyXHJJXEPPFVNFTN-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.43
Rot. Bonds4

About 3-hydroxy-5-methyl-3-phenylhex-5-en-2-one

3-hydroxy-5-methyl-3-phenylhex-5-en-2-one (PubChem CID 11769614) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-hydroxy-5-methyl-3-phenylhex-5-en-2-one.

Molecular Properties

Compound Name3-hydroxy-5-methyl-3-phenylhex-5-en-2-one
PubChem CID11769614
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3-hydroxy-5-methyl-3-phenylhex-5-en-2-one
SMILESC=C(C)CC(O)(C(C)=O)c1ccccc1
InChIInChI=1S/C13H16O2/c1-10(2)9-13(15,11(3)14)12-7-5-4-6-8-12/h4-8,15H,1,9H2,2-3H3
InChIKeyXHJJXEPPFVNFTN-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methyl-3-phenylhex-5-en-2-one?
The IUPAC name of 3-hydroxy-5-methyl-3-phenylhex-5-en-2-one (CID 11769614) is 3-hydroxy-5-methyl-3-phenylhex-5-en-2-one.
What is the SMILES notation for 3-hydroxy-5-methyl-3-phenylhex-5-en-2-one?
The canonical SMILES for 3-hydroxy-5-methyl-3-phenylhex-5-en-2-one is C=C(C)CC(O)(C(C)=O)c1ccccc1.
What is the InChIKey of 3-hydroxy-5-methyl-3-phenylhex-5-en-2-one?
The InChIKey is XHJJXEPPFVNFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-10(2)9-13(15,11(3)14)12-7-5-4-6-8-12/h4-8,15H,1,9H2,2-3H3.
What are the key properties of 3-hydroxy-5-methyl-3-phenylhex-5-en-2-one?
3-hydroxy-5-methyl-3-phenylhex-5-en-2-one has a molecular weight of 204.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methyl-3-phenylhex-5-en-2-one is sourced from PubChem (CID 11769614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).