(Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one

C21H24O — CID 54602474

IUPAC(Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one
SMILESCC(C)(C)C(CC(=O)/C=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O/c1-21(2,3)20(18-12-8-5-9-13-18)16-19(22)15-14-17-10-6-4-7-11-17/h4-15,20H,16H2,1-3H3/b15-14-
InChIKeyFZRMCJWOUKRDIU-PFONDFGASA-N
MW292.42 g/mol
LogP5.49
Rot. Bonds5

About (Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one

(Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one (PubChem CID 54602474) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is (Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one.

Molecular Properties

Compound Name(Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one
PubChem CID54602474
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name(Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one
SMILESCC(C)(C)C(CC(=O)/C=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O/c1-21(2,3)20(18-12-8-5-9-13-18)16-19(22)15-14-17-10-6-4-7-11-17/h4-15,20H,16H2,1-3H3/b15-14-
InChIKeyFZRMCJWOUKRDIU-PFONDFGASA-N
XLogP5.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.49
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

(Z)-5-methyl-1-phenylhex-1-en-3-one
CID 92529574
1,5-diphenyloct-1-ene-3,6-dione
CID 71384497
4,4-dimethyl-3-phenylpentanamide
CID 82077159
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187
(E)-6,6,6-trifluoro-5-hydroxy-1-phenylhex-1-en-3-one
CID 15255295
(E)-5-(4-methylphenyl)-1-phenylhex-1-en-3-one
CID 6073038
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553
(Z,5R)-1,5-diphenyl-5-piperidin-1-ylpent-1-en-3-one
CID 92522992
(E)-5-hydroxy-1-phenylnon-1-en-3-one
CID 11264760
(5E,7E)-2,6-dimethyl-8-phenylocta-5,7-dien-4-one
CID 13383969
N-(2,2-dimethylpropanoyl)-4,4-dimethyl-3-phenylpentanamide
CID 102034056

Frequently Asked Questions

What is the IUPAC name of (Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one?
The IUPAC name of (Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one (CID 54602474) is (Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one.
What is the SMILES notation for (Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one?
The canonical SMILES for (Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one is CC(C)(C)C(CC(=O)/C=C\c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one?
The InChIKey is FZRMCJWOUKRDIU-PFONDFGASA-N. The full InChI is InChI=1S/C21H24O/c1-21(2,3)20(18-12-8-5-9-13-18)16-19(22)15-14-17-10-6-4-7-11-17/h4-15,20H,16H2,1-3H3/b15-14-.
What are the key properties of (Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one?
(Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one has a molecular weight of 292.42 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6,6-dimethyl-1,5-diphenylhept-1-en-3-one is sourced from PubChem (CID 54602474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).