(E)-1-phenylhex-1-en-4-yn-3-one

C12H10O — CID 10103580

IUPAC(E)-1-phenylhex-1-en-4-yn-3-one
SMILESCC#CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H10O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-10H,1H3/b10-9+
InChIKeyGNWGSNAZSBIJDY-MDZDMXLPSA-N
MW170.21 g/mol
LogP2.29
Rot. Bonds2

About (E)-1-phenylhex-1-en-4-yn-3-one

(E)-1-phenylhex-1-en-4-yn-3-one (PubChem CID 10103580) has the molecular formula C12H10O and a molecular weight of 170.21 g/mol. Its IUPAC name is (E)-1-phenylhex-1-en-4-yn-3-one.

Molecular Properties

Compound Name(E)-1-phenylhex-1-en-4-yn-3-one
PubChem CID10103580
Molecular FormulaC12H10O
Molecular Weight170.21 g/mol
Exact Mass170.07
IUPAC Name(E)-1-phenylhex-1-en-4-yn-3-one
SMILESCC#CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H10O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-10H,1H3/b10-9+
InChIKeyGNWGSNAZSBIJDY-MDZDMXLPSA-N
XLogP2.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-5-trimethylsilylpent-1-en-4-yn-3-one
CID 71332412
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenylhex-1-en-4-yn-3-one?
The IUPAC name of (E)-1-phenylhex-1-en-4-yn-3-one (CID 10103580) is (E)-1-phenylhex-1-en-4-yn-3-one.
What is the SMILES notation for (E)-1-phenylhex-1-en-4-yn-3-one?
The canonical SMILES for (E)-1-phenylhex-1-en-4-yn-3-one is CC#CC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-phenylhex-1-en-4-yn-3-one?
The InChIKey is GNWGSNAZSBIJDY-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H10O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-10H,1H3/b10-9+.
What are the key properties of (E)-1-phenylhex-1-en-4-yn-3-one?
(E)-1-phenylhex-1-en-4-yn-3-one has a molecular weight of 170.21 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenylhex-1-en-4-yn-3-one is sourced from PubChem (CID 10103580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).