ethane;4-phenylpent-3-en-2-one

C13H18O — CID 123324566

IUPACethane;4-phenylpent-3-en-2-one
SMILESCC.CC(=O)C=C(C)c1ccccc1
InChIInChI=1S/C11H12O.C2H6/c1-9(8-10(2)12)11-6-4-3-5-7-11;1-2/h3-8H,1-2H3;1-2H3
InChIKeyALZOCLCIRQJEGF-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.71
Rot. Bonds2

About ethane;4-phenylpent-3-en-2-one

ethane;4-phenylpent-3-en-2-one (PubChem CID 123324566) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is ethane;4-phenylpent-3-en-2-one.

Molecular Properties

Compound Nameethane;4-phenylpent-3-en-2-one
PubChem CID123324566
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Nameethane;4-phenylpent-3-en-2-one
SMILESCC.CC(=O)C=C(C)c1ccccc1
InChIInChI=1S/C11H12O.C2H6/c1-9(8-10(2)12)11-6-4-3-5-7-11;1-2/h3-8H,1-2H3;1-2H3
InChIKeyALZOCLCIRQJEGF-UHFFFAOYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-phenylpent-3-en-2-one
CID 594380
3-phenylbut-2-enoate
CID 6995278
4,4-diphenylbut-3-en-2-one;ethane;propan-2-one
CID 91332557
5-bromo-4-phenylpent-3-en-2-one
CID 54089835
methyl (E)-3-phenylbut-2-enoate
CID 5354835
[(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium
CID 6390563
4,4-diphenylbut-3-en-2-one;hydrazine
CID 158754130
(Z)-4-(4-bromophenyl)pent-3-en-2-one
CID 23336317
1,3,5-triphenylhexa-2,4-dien-1-one
CID 628086
1-chloro-4-phenylpent-3-en-2-one
CID 88656703
gallium tris(3-oxo-1-phenylbut-1-en-1-olate)
CID 73160345
sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
CID 23681715

Frequently Asked Questions

What is the IUPAC name of ethane;4-phenylpent-3-en-2-one?
The IUPAC name of ethane;4-phenylpent-3-en-2-one (CID 123324566) is ethane;4-phenylpent-3-en-2-one.
What is the SMILES notation for ethane;4-phenylpent-3-en-2-one?
The canonical SMILES for ethane;4-phenylpent-3-en-2-one is CC.CC(=O)C=C(C)c1ccccc1.
What is the InChIKey of ethane;4-phenylpent-3-en-2-one?
The InChIKey is ALZOCLCIRQJEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O.C2H6/c1-9(8-10(2)12)11-6-4-3-5-7-11;1-2/h3-8H,1-2H3;1-2H3.
What are the key properties of ethane;4-phenylpent-3-en-2-one?
ethane;4-phenylpent-3-en-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-phenylpent-3-en-2-one is sourced from PubChem (CID 123324566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).