1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone

C17H18O — CID 135171701

IUPAC1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C#C/C(C)=C/C=C(C)C)cc1
InChIInChI=1S/C17H18O/c1-13(2)5-6-14(3)7-8-16-9-11-17(12-10-16)15(4)18/h5-6,9-12H,1-4H3/b14-6+
InChIKeyCPYJDFGGDQFFDU-MKMNVTDBSA-N
MW238.33 g/mol
LogP4.15
Rot. Bonds2

About 1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone

1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone (PubChem CID 135171701) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone
PubChem CID135171701
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C#C/C(C)=C/C=C(C)C)cc1
InChIInChI=1S/C17H18O/c1-13(2)5-6-14(3)7-8-16-9-11-17(12-10-16)15(4)18/h5-6,9-12H,1-4H3/b14-6+
InChIKeyCPYJDFGGDQFFDU-MKMNVTDBSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
CID 11470363
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
3-(4-acetylphenyl)prop-2-ynenitrile;ethane
CID 162756022
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
1-[4-[2-(oxiran-2-yl)ethynyl]phenyl]ethanone
CID 164665099
1-[4-[2-(4-carbazol-9-ylphenyl)ethynyl]phenyl]ethanone
CID 141209128
N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide
CID 90553313
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
4-[2-(4-acetylphenyl)ethynyl]-6-methylpyran-2-one
CID 12036013

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone (CID 135171701) is 1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone is CC(=O)c1ccc(C#C/C(C)=C/C=C(C)C)cc1.
What is the InChIKey of 1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone?
The InChIKey is CPYJDFGGDQFFDU-MKMNVTDBSA-N. The full InChI is InChI=1S/C17H18O/c1-13(2)5-6-14(3)7-8-16-9-11-17(12-10-16)15(4)18/h5-6,9-12H,1-4H3/b14-6+.
What are the key properties of 1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone?
1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone has a molecular weight of 238.33 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3E)-3,6-dimethylhepta-3,5-dien-1-ynyl]phenyl]ethanone is sourced from PubChem (CID 135171701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).