7-phenylhept-6-yn-2-one

C13H14O — CID 11084575

IUPAC7-phenylhept-6-yn-2-one
SMILESCC(=O)CCCC#Cc1ccccc1
InChIInChI=1S/C13H14O/c1-12(14)8-4-2-5-9-13-10-6-3-7-11-13/h3,6-7,10-11H,2,4,8H2,1H3
InChIKeyGFHNVDDVDWEZMG-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.80
Rot. Bonds3

About 7-phenylhept-6-yn-2-one

7-phenylhept-6-yn-2-one (PubChem CID 11084575) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 7-phenylhept-6-yn-2-one.

Molecular Properties

Compound Name7-phenylhept-6-yn-2-one
PubChem CID11084575
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name7-phenylhept-6-yn-2-one
SMILESCC(=O)CCCC#Cc1ccccc1
InChIInChI=1S/C13H14O/c1-12(14)8-4-2-5-9-13-10-6-3-7-11-13/h3,6-7,10-11H,2,4,8H2,1H3
InChIKeyGFHNVDDVDWEZMG-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;7-phenylhept-6-ynoic acid
CID 174614549
6-(4-phenylphenyl)hex-5-ynoic acid
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6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one
CID 11163873
5-methylsulfinylpent-1-ynylbenzene
CID 15311000
7-(furan-2-yl)hept-6-yn-2-one
CID 101478956
tridec-1-ynylbenzene
CID 19991064
2-hydroxy-13-phenyltridec-12-ynoic acid
CID 71119642
ethane;non-1-ynylbenzene
CID 143616673
(Z)-11-phenylundec-8-en-10-yn-2-one
CID 25186776
6-bromohex-1-ynylbenzene
CID 10728550
deca-1,9-diynylbenzene
CID 86004260
5-cyclopentylpent-1-ynylbenzene
CID 166448928

Frequently Asked Questions

What is the IUPAC name of 7-phenylhept-6-yn-2-one?
The IUPAC name of 7-phenylhept-6-yn-2-one (CID 11084575) is 7-phenylhept-6-yn-2-one.
What is the SMILES notation for 7-phenylhept-6-yn-2-one?
The canonical SMILES for 7-phenylhept-6-yn-2-one is CC(=O)CCCC#Cc1ccccc1.
What is the InChIKey of 7-phenylhept-6-yn-2-one?
The InChIKey is GFHNVDDVDWEZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c1-12(14)8-4-2-5-9-13-10-6-3-7-11-13/h3,6-7,10-11H,2,4,8H2,1H3.
What are the key properties of 7-phenylhept-6-yn-2-one?
7-phenylhept-6-yn-2-one has a molecular weight of 186.25 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylhept-6-yn-2-one is sourced from PubChem (CID 11084575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).