(E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one

C14H14O — CID 102425556

IUPAC(E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one
SMILESCCC(=O)/C=C/C#Cc1ccc(C)cc1
InChIInChI=1S/C14H14O/c1-3-14(15)7-5-4-6-13-10-8-12(2)9-11-13/h5,7-11H,3H2,1-2H3/b7-5+
InChIKeyYFDDBIRNHMNORS-FNORWQNLSA-N
MW198.26 g/mol
LogP2.88
Rot. Bonds2

About (E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one

(E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one (PubChem CID 102425556) has the molecular formula C14H14O and a molecular weight of 198.26 g/mol. Its IUPAC name is (E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one.

Molecular Properties

Compound Name(E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one
PubChem CID102425556
Molecular FormulaC14H14O
Molecular Weight198.26 g/mol
Exact Mass198.10
IUPAC Name(E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one
SMILESCCC(=O)/C=C/C#Cc1ccc(C)cc1
InChIInChI=1S/C14H14O/c1-3-14(15)7-5-4-6-13-10-8-12(2)9-11-13/h5,7-11H,3H2,1-2H3/b7-5+
InChIKeyYFDDBIRNHMNORS-FNORWQNLSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-methylphenyl)pent-2-en-4-ynoate
CID 85434381
ethyl 5-[4-(5-ethoxy-5-oxopent-3-en-1-ynyl)phenyl]pent-2-en-4-ynoate
CID 76556505
ethyl 5-(4-bromophenyl)pent-2-en-4-ynoate
CID 76556509
ethyl (Z)-5-(4-chlorophenyl)pent-2-en-4-ynoate
CID 44604535
1-[(E)-4-chlorobut-3-en-1-ynyl]-4-methylbenzene
CID 101092828
ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
CID 87590102
1-[(3E,5E,7Z)-6-methoxynona-3,5,7-trien-1-ynyl]-4-methylbenzene
CID 143539694
(E)-N-methyl-5-phenylpent-2-en-4-ynamide
CID 166437906
1-[(E)-dec-3-en-1,5-diynyl]-4-[4-[(E)-dec-3-en-1,5-diynyl]phenyl]benzene
CID 12022913
5-(4-methylphenyl)pent-4-ynyl prop-2-enoate
CID 18736504
ethyl (E)-5-(3,5-dichlorophenyl)pent-2-en-4-ynoate
CID 86583979
ethyl 4-[4-[6,6-dimethyl-2-(4-methylphenyl)cyclohex-2-en-1-yl]but-3-en-1-ynyl]benzoate
CID 57153942

Frequently Asked Questions

What is the IUPAC name of (E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one?
The IUPAC name of (E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one (CID 102425556) is (E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one.
What is the SMILES notation for (E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one?
The canonical SMILES for (E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one is CCC(=O)/C=C/C#Cc1ccc(C)cc1.
What is the InChIKey of (E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one?
The InChIKey is YFDDBIRNHMNORS-FNORWQNLSA-N. The full InChI is InChI=1S/C14H14O/c1-3-14(15)7-5-4-6-13-10-8-12(2)9-11-13/h5,7-11H,3H2,1-2H3/b7-5+.
What are the key properties of (E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one?
(E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one has a molecular weight of 198.26 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(4-methylphenyl)hept-4-en-6-yn-3-one is sourced from PubChem (CID 102425556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).