3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one

C16H16O — CID 150975745

IUPAC3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one
SMILESCC1C=CC=CC1C=CC(=O)c1ccccc1
InChIInChI=1S/C16H16O/c1-13-7-5-6-8-14(13)11-12-16(17)15-9-3-2-4-10-15/h2-14H,1H3
InChIKeyLPBGJZKHSVTYGR-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.80
Rot. Bonds3

About 3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one

3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one (PubChem CID 150975745) has the molecular formula C16H16O and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one
PubChem CID150975745
Molecular FormulaC16H16O
Molecular Weight224.30 g/mol
Exact Mass224.12
IUPAC Name3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one
SMILESCC1C=CC=CC1C=CC(=O)c1ccccc1
InChIInChI=1S/C16H16O/c1-13-7-5-6-8-14(13)11-12-16(17)15-9-3-2-4-10-15/h2-14H,1H3
InChIKeyLPBGJZKHSVTYGR-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(6-aminocyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one
CID 70580386
acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
CID 175178095
(E)-1-phenyl-3-(6-selanylidenecyclohexa-2,4-dien-1-yl)prop-2-en-1-one
CID 175705929
3-cyclopropyl-1-phenylprop-2-en-1-one
CID 74377261
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-[4,4-bis(dimethylamino)cyclohexa-2,5-dien-1-yl]-1-phenylprop-2-en-1-one
CID 22239260
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
(Z)-1-phenylpent-2-en-1-one
CID 91998885
1-phenylhexa-2,4-dien-1-one
CID 57351073
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659

Frequently Asked Questions

What is the IUPAC name of 3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one (CID 150975745) is 3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one is CC1C=CC=CC1C=CC(=O)c1ccccc1.
What is the InChIKey of 3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one?
The InChIKey is LPBGJZKHSVTYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O/c1-13-7-5-6-8-14(13)11-12-16(17)15-9-3-2-4-10-15/h2-14H,1H3.
What are the key properties of 3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one?
3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylcyclohexa-2,4-dien-1-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 150975745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).