(4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione

C17H18O2 — CID 144550395

IUPAC(4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione
SMILESC=C/C(C)=C(\C=C)C(=O)CC(=O)c1ccccc1C
InChIInChI=1S/C17H18O2/c1-5-12(3)14(6-2)16(18)11-17(19)15-10-8-7-9-13(15)4/h5-10H,1-2,11H2,3-4H3/b14-12+
InChIKeySHMMCMXNFWFCIX-WYMLVPIESA-N
MW254.33 g/mol
LogP3.83
Rot. Bonds6

About (4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione

(4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione (PubChem CID 144550395) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione.

Molecular Properties

Compound Name(4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione
PubChem CID144550395
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione
SMILESC=C/C(C)=C(\C=C)C(=O)CC(=O)c1ccccc1C
InChIInChI=1S/C17H18O2/c1-5-12(3)14(6-2)16(18)11-17(19)15-10-8-7-9-13(15)4/h5-10H,1-2,11H2,3-4H3/b14-12+
InChIKeySHMMCMXNFWFCIX-WYMLVPIESA-N
XLogP3.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(3E,5E)-5-ethenyl-6-methylocta-3,5,7-trien-4-yl]-2-methylbenzene
CID 143863076
1-(2-methylphenyl)-2-(prop-2-enylamino)ethanone
CID 116589872
1-methyl-2-[(3E)-3-methylhepta-1,3,6-trien-4-yl]benzene
CID 145272429
1,2-bis(2-methylphenyl)ethanone
CID 11345119
3-(2-methylphenyl)-3-oxopropanal
CID 15648082
ethane;1-(2-methylphenyl)ethanone;prop-1-ene
CID 171517790
2-methylidene-1-(2-methylphenyl)but-3-en-1-one
CID 163236678
2-[methyl-[(3E,5E)-6-methyl-4-(2-methylphenyl)-5-[(Z)-prop-1-enyl]octa-3,5,7-trienyl]amino]acetic acid
CID 143278574
1-(2-methylphenyl)-2-methylsulfanylethanone
CID 14815227
2-(3,5-dimethylphenyl)-1-(2-methylphenyl)ethanone
CID 54911077
prop-2-enoic acid;bis(1,2-xylene)
CID 175543794
ethane;1-(2-methylphenyl)ethanone
CID 91374073

Frequently Asked Questions

What is the IUPAC name of (4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione?
The IUPAC name of (4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione (CID 144550395) is (4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione.
What is the SMILES notation for (4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione?
The canonical SMILES for (4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione is C=C/C(C)=C(\C=C)C(=O)CC(=O)c1ccccc1C.
What is the InChIKey of (4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione?
The InChIKey is SHMMCMXNFWFCIX-WYMLVPIESA-N. The full InChI is InChI=1S/C17H18O2/c1-5-12(3)14(6-2)16(18)11-17(19)15-10-8-7-9-13(15)4/h5-10H,1-2,11H2,3-4H3/b14-12+.
What are the key properties of (4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione?
(4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione has a molecular weight of 254.33 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethenyl-5-methyl-1-(2-methylphenyl)hepta-4,6-diene-1,3-dione is sourced from PubChem (CID 144550395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).