(2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one

C16H18O — CID 170245795

IUPAC(2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one
SMILESC=C/C(C)=C\C=C(/C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18O/c1-5-12(2)6-9-14(4)16(17)15-10-7-13(3)8-11-15/h5-11H,1H2,2-4H3/b12-6-,14-9+
InChIKeyMJZCZHXDZKSRLI-VXQHEWBCSA-N
MW226.32 g/mol
LogP4.26
Rot. Bonds4

About (2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one

(2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one (PubChem CID 170245795) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is (2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one
PubChem CID170245795
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name(2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one
SMILESC=C/C(C)=C\C=C(/C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18O/c1-5-12(2)6-9-14(4)16(17)15-10-7-13(3)8-11-15/h5-11H,1H2,2-4H3/b12-6-,14-9+
InChIKeyMJZCZHXDZKSRLI-VXQHEWBCSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.26
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

(2E,4Z)-2-ethenyl-5-methyl-1-[4-(4-methylbenzoyl)phenyl]hepta-2,4,6-trien-1-one
CID 170248216
(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one
CID 134395022
1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene
CID 167286021
1-[(1E,3E,5Z)-3,6-dimethylocta-1,3,5,7-tetraenyl]-4-methylbenzene;ethane
CID 142174237
1-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-2-yl]-4-methylbenzene
CID 169209291
prop-2-enoic acid;1,4-xylene
CID 67822281
1-methyl-4-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]benzene
CID 142964933
(2E,4E)-1-(4-fluorophenyl)-2-methyl-5-nitrohepta-2,4,6-trien-1-one
CID 143293516
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
(3Z,5Z)-3-methylhepta-1,3,5-triene;toluene;1,4-xylene
CID 143762679
[(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate
CID 155031076
1-(4-methylphenyl)-2-(4-sulfanylphenyl)ethane-1,2-dione
CID 143151917

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one (CID 170245795) is (2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one is C=C/C(C)=C\C=C(/C)C(=O)c1ccc(C)cc1.
What is the InChIKey of (2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one?
The InChIKey is MJZCZHXDZKSRLI-VXQHEWBCSA-N. The full InChI is InChI=1S/C16H18O/c1-5-12(2)6-9-14(4)16(17)15-10-7-13(3)8-11-15/h5-11H,1H2,2-4H3/b12-6-,14-9+.
What are the key properties of (2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one?
(2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one has a molecular weight of 226.32 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one is sourced from PubChem (CID 170245795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).