(3E)-3-benzylidene-4-methylidene-6-propylnonan-2-one

C20H28O — CID 143816437

IUPAC(3E)-3-benzylidene-4-methylidene-6-propylnonan-2-one
SMILESC=C(CC(CCC)CCC)/C(=C\c1ccccc1)C(C)=O
InChIInChI=1S/C20H28O/c1-5-10-18(11-6-2)14-16(3)20(17(4)21)15-19-12-8-7-9-13-19/h7-9,12-13,15,18H,3,5-6,10-11,14H2,1-2,4H3/b20-15+
InChIKeyQLRIMZBZFZTYLY-HMMYKYKNSA-N
MW284.44 g/mol
LogP5.82
Rot. Bonds9

About (3E)-3-benzylidene-4-methylidene-6-propylnonan-2-one

(3E)-3-benzylidene-4-methylidene-6-propylnonan-2-one (PubChem CID 143816437) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (3E)-3-benzylidene-4-methylidene-6-propylnonan-2-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-4-methylidene-6-propylnonan-2-one
PubChem CID143816437
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(3E)-3-benzylidene-4-methylidene-6-propylnonan-2-one
SMILESC=C(CC(CCC)CCC)/C(=C\c1ccccc1)C(C)=O
InChIInChI=1S/C20H28O/c1-5-10-18(11-6-2)14-16(3)20(17(4)21)15-19-12-8-7-9-13-19/h7-9,12-13,15,18H,3,5-6,10-11,14H2,1-2,4H3/b20-15+
InChIKeyQLRIMZBZFZTYLY-HMMYKYKNSA-N
XLogP5.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-benzylidene-N,N-diethyl-3-oxobutanamide
CID 2185858
(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione
CID 102207031
methyl (2E)-2-benzylidene-5-hydroxy-8-methyl-3-oxonon-8-enoate
CID 177418145
2-(2-methylbutanoyloxy)ethyl 2-benzylidene-3-oxobutanoate
CID 72515310
tris(3-benzylidene-6-phenylhex-5-ene-2,4-dione);bis(palladium)
CID 175947090
5-methyl-2-methylidene-6-phenylhex-5-enoic acid
CID 67161387
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
(3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione
CID 6378193
2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 70268950
5-methyl-6-phenylhex-5-en-3-one
CID 71411119
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
2-methyl-1-phenyloct-1-en-4-one
CID 71411118

Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-4-methylidene-6-propylnonan-2-one?
The IUPAC name of (3E)-3-benzylidene-4-methylidene-6-propylnonan-2-one (CID 143816437) is (3E)-3-benzylidene-4-methylidene-6-propylnonan-2-one.
What is the SMILES notation for (3E)-3-benzylidene-4-methylidene-6-propylnonan-2-one?
The canonical SMILES for (3E)-3-benzylidene-4-methylidene-6-propylnonan-2-one is C=C(CC(CCC)CCC)/C(=C\c1ccccc1)C(C)=O.
What is the InChIKey of (3E)-3-benzylidene-4-methylidene-6-propylnonan-2-one?
The InChIKey is QLRIMZBZFZTYLY-HMMYKYKNSA-N. The full InChI is InChI=1S/C20H28O/c1-5-10-18(11-6-2)14-16(3)20(17(4)21)15-19-12-8-7-9-13-19/h7-9,12-13,15,18H,3,5-6,10-11,14H2,1-2,4H3/b20-15+.
What are the key properties of (3E)-3-benzylidene-4-methylidene-6-propylnonan-2-one?
(3E)-3-benzylidene-4-methylidene-6-propylnonan-2-one has a molecular weight of 284.44 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-4-methylidene-6-propylnonan-2-one is sourced from PubChem (CID 143816437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).