(E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione

C19H18O2 — CID 101412712

IUPAC(E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione
SMILESC/C(=C\c1ccccc1)C(=O)C(=O)CCc1ccccc1
InChIInChI=1S/C19H18O2/c1-15(14-17-10-6-3-7-11-17)19(21)18(20)13-12-16-8-4-2-5-9-16/h2-11,14H,12-13H2,1H3/b15-14+
InChIKeyTWCIIXOJWKIKDQ-CCEZHUSRSA-N
MW278.35 g/mol
LogP3.86
Rot. Bonds6

About (E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione

(E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione (PubChem CID 101412712) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is (E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione.

Molecular Properties

Compound Name(E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione
PubChem CID101412712
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Name(E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione
SMILESC/C(=C\c1ccccc1)C(=O)C(=O)CCc1ccccc1
InChIInChI=1S/C19H18O2/c1-15(14-17-10-6-3-7-11-17)19(21)18(20)13-12-16-8-4-2-5-9-16/h2-11,14H,12-13H2,1H3/b15-14+
InChIKeyTWCIIXOJWKIKDQ-CCEZHUSRSA-N
XLogP3.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
2,3-dioxo-5-phenylpentanoic acid
CID 54131380
4-bromo-5-methyl-1-phenylhex-4-en-3-one
CID 59864967
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108
2-methylidene-4-phenylbutanoic acid;2-methyl-3-(4-methylphenyl)prop-2-enoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 67453171
zinc bis((E)-2-methyl-3-phenylprop-2-enoate)
CID 19869367
ethyl 2,3-dioxo-5-phenylpentanoate
CID 125467281
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
(Z)-2-methyl-3-phenylprop-2-enoyl chloride
CID 5355069
(2-methyl-3-phenylprop-1-enyl)benzene
CID 15841501
(3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one
CID 102283600
4-phenylbutan-2-one;prop-1-ene
CID 166128425

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione?
The IUPAC name of (E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione (CID 101412712) is (E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione.
What is the SMILES notation for (E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione?
The canonical SMILES for (E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione is C/C(=C\c1ccccc1)C(=O)C(=O)CCc1ccccc1.
What is the InChIKey of (E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione?
The InChIKey is TWCIIXOJWKIKDQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C19H18O2/c1-15(14-17-10-6-3-7-11-17)19(21)18(20)13-12-16-8-4-2-5-9-16/h2-11,14H,12-13H2,1H3/b15-14+.
What are the key properties of (E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione?
(E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione has a molecular weight of 278.35 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione is sourced from PubChem (CID 101412712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).