(E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one

C18H24O — CID 144972894

IUPAC(E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one
SMILESC=C/C(CC(C)=O)=C(\C)CCc1cccc(C)c1C
InChIInChI=1S/C18H24O/c1-6-17(12-15(4)19)14(3)10-11-18-9-7-8-13(2)16(18)5/h6-9H,1,10-12H2,2-5H3/b17-14-
InChIKeyGMMOCPRAVOOKRO-VKAVYKQESA-N
MW256.39 g/mol
LogP4.72
Rot. Bonds6

About (E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one

(E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one (PubChem CID 144972894) has the molecular formula C18H24O and a molecular weight of 256.39 g/mol. Its IUPAC name is (E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one.

Molecular Properties

Compound Name(E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one
PubChem CID144972894
Molecular FormulaC18H24O
Molecular Weight256.39 g/mol
Exact Mass256.18
IUPAC Name(E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one
SMILESC=C/C(CC(C)=O)=C(\C)CCc1cccc(C)c1C
InChIInChI=1S/C18H24O/c1-6-17(12-15(4)19)14(3)10-11-18-9-7-8-13(2)16(18)5/h6-9H,1,10-12H2,2-5H3/b17-14-
InChIKeyGMMOCPRAVOOKRO-VKAVYKQESA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 24726242
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CID 21392231
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CID 175387525
3-(2-methyl-3-prop-2-enoyloxyphenyl)propanoic acid
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1-(2,4-difluorophenyl)-3-(2,3-dimethylphenyl)propan-1-one
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4-(2,3-dimethylphenyl)-1-piperazin-1-ylbutan-1-one
CID 83922013
(2-methyl-6-propylphenyl) prop-2-enoate
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CID 82289362

Frequently Asked Questions

What is the IUPAC name of (E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one?
The IUPAC name of (E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one (CID 144972894) is (E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one.
What is the SMILES notation for (E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one?
The canonical SMILES for (E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one is C=C/C(CC(C)=O)=C(\C)CCc1cccc(C)c1C.
What is the InChIKey of (E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one?
The InChIKey is GMMOCPRAVOOKRO-VKAVYKQESA-N. The full InChI is InChI=1S/C18H24O/c1-6-17(12-15(4)19)14(3)10-11-18-9-7-8-13(2)16(18)5/h6-9H,1,10-12H2,2-5H3/b17-14-.
What are the key properties of (E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one?
(E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one has a molecular weight of 256.39 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(2,3-dimethylphenyl)-4-ethenyl-5-methylhept-4-en-2-one is sourced from PubChem (CID 144972894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).