(3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one

C25H30O — CID 139998466

IUPAC(3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one
SMILESCC(C)(C)/C(=C\c1ccccc1)C(=O)/C(=C/c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H30O/c1-24(2,3)21(17-19-13-9-7-10-14-19)23(26)22(25(4,5)6)18-20-15-11-8-12-16-20/h7-18H,1-6H3/b21-17-,22-18-
InChIKeyOQYMTOPFEPSGGC-SVJWQLCWSA-N
MW346.51 g/mol
LogP6.81
Rot. Bonds4

About (3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one

(3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one (PubChem CID 139998466) has the molecular formula C25H30O and a molecular weight of 346.51 g/mol. Its IUPAC name is (3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one
PubChem CID139998466
Molecular FormulaC25H30O
Molecular Weight346.51 g/mol
Exact Mass346.23
IUPAC Name(3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one
SMILESCC(C)(C)/C(=C\c1ccccc1)C(=O)/C(=C/c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H30O/c1-24(2,3)21(17-19-13-9-7-10-14-19)23(26)22(25(4,5)6)18-20-15-11-8-12-16-20/h7-18H,1-6H3/b21-17-,22-18-
InChIKeyOQYMTOPFEPSGGC-SVJWQLCWSA-N
XLogP6.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 56.81
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

2-benzylidene-3,3-dimethylbutanamide
CID 67615260
2-benzylidene-3,3-dimethylbutanoic acid;2-phenylethenol
CID 70130981
(2Z)-2-benzylidene-N-ethyl-3,3-dimethylbutanamide
CID 70841269
N-(3-benzylidene-4,4-dimethylpentan-2-ylidene)hydroxylamine
CID 150998431
(2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid
CID 115042918
(2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid
CID 87902667
(2E)-2-[(3-bromophenyl)methylidene]-3,3-dimethylbutanoic acid
CID 67317624
(Z)-2,2,6-trimethyl-7-phenylhept-6-en-3-one
CID 10376576
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
2,4-diamino-1,5-diphenylpenta-1,4-dien-3-one
CID 66616036
germane;2-hydroxy-3-phenylprop-2-enoic acid
CID 174439173
2-hydroxy-3-phenylprop-2-enoic acid;methane
CID 66953163

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one?
The IUPAC name of (3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one (CID 139998466) is (3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one.
What is the SMILES notation for (3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one?
The canonical SMILES for (3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one is CC(C)(C)/C(=C\c1ccccc1)C(=O)/C(=C/c1ccccc1)C(C)(C)C.
What is the InChIKey of (3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one?
The InChIKey is OQYMTOPFEPSGGC-SVJWQLCWSA-N. The full InChI is InChI=1S/C25H30O/c1-24(2,3)21(17-19-13-9-7-10-14-19)23(26)22(25(4,5)6)18-20-15-11-8-12-16-20/h7-18H,1-6H3/b21-17-,22-18-.
What are the key properties of (3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one?
(3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one has a molecular weight of 346.51 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one is sourced from PubChem (CID 139998466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).