6-hydroxy-2-methyl-6-phenylhept-2-en-4-one

C14H18O2 — CID 2852053

IUPAC6-hydroxy-2-methyl-6-phenylhept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)(O)c1ccccc1
InChIInChI=1S/C14H18O2/c1-11(2)9-13(15)10-14(3,16)12-7-5-4-6-8-12/h4-9,16H,10H2,1-3H3
InChIKeyDSWUMBKGTTUTAJ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.82
Rot. Bonds4

About 6-hydroxy-2-methyl-6-phenylhept-2-en-4-one

6-hydroxy-2-methyl-6-phenylhept-2-en-4-one (PubChem CID 2852053) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 6-hydroxy-2-methyl-6-phenylhept-2-en-4-one.

Molecular Properties

Compound Name6-hydroxy-2-methyl-6-phenylhept-2-en-4-one
PubChem CID2852053
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name6-hydroxy-2-methyl-6-phenylhept-2-en-4-one
SMILESCC(C)=CC(=O)CC(C)(O)c1ccccc1
InChIInChI=1S/C14H18O2/c1-11(2)9-13(15)10-14(3,16)12-7-5-4-6-8-12/h4-9,16H,10H2,1-3H3
InChIKeyDSWUMBKGTTUTAJ-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-methyl-6-phenylhept-2-en-4-one?
The IUPAC name of 6-hydroxy-2-methyl-6-phenylhept-2-en-4-one (CID 2852053) is 6-hydroxy-2-methyl-6-phenylhept-2-en-4-one.
What is the SMILES notation for 6-hydroxy-2-methyl-6-phenylhept-2-en-4-one?
The canonical SMILES for 6-hydroxy-2-methyl-6-phenylhept-2-en-4-one is CC(C)=CC(=O)CC(C)(O)c1ccccc1.
What is the InChIKey of 6-hydroxy-2-methyl-6-phenylhept-2-en-4-one?
The InChIKey is DSWUMBKGTTUTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-11(2)9-13(15)10-14(3,16)12-7-5-4-6-8-12/h4-9,16H,10H2,1-3H3.
What are the key properties of 6-hydroxy-2-methyl-6-phenylhept-2-en-4-one?
6-hydroxy-2-methyl-6-phenylhept-2-en-4-one has a molecular weight of 218.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-methyl-6-phenylhept-2-en-4-one is sourced from PubChem (CID 2852053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).