1-naphthalen-1-ylbut-3-en-1-one

C14H12O — CID 11030731

IUPAC1-naphthalen-1-ylbut-3-en-1-one
SMILESC=CCC(=O)c1cccc2ccccc12
InChIInChI=1S/C14H12O/c1-2-6-14(15)13-10-5-8-11-7-3-4-9-12(11)13/h2-5,7-10H,1,6H2
InChIKeySDMGVBKPXMWHNT-UHFFFAOYSA-N
MW196.25 g/mol
LogP3.60
Rot. Bonds3

About 1-naphthalen-1-ylbut-3-en-1-one

1-naphthalen-1-ylbut-3-en-1-one (PubChem CID 11030731) has the molecular formula C14H12O and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-naphthalen-1-ylbut-3-en-1-one.

Molecular Properties

Compound Name1-naphthalen-1-ylbut-3-en-1-one
PubChem CID11030731
Molecular FormulaC14H12O
Molecular Weight196.25 g/mol
Exact Mass196.09
IUPAC Name1-naphthalen-1-ylbut-3-en-1-one
SMILESC=CCC(=O)c1cccc2ccccc12
InChIInChI=1S/C14H12O/c1-2-6-14(15)13-10-5-8-11-7-3-4-9-12(11)13/h2-5,7-10H,1,6H2
InChIKeySDMGVBKPXMWHNT-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyphenyl)but-3-en-1-one
CID 68794412
3-[bis(prop-2-enyl)amino]-1-naphthalen-1-ylpropan-1-one
CID 110175440
3-hydroxy-1-naphthalen-1-ylpropan-1-one
CID 19872190
1-(2,3-difluorophenyl)but-3-en-1-one
CID 116659426
3-naphthalen-1-yl-3-oxopropanoate
CID 22261669
4-methyl-1-naphthalen-1-ylpent-4-en-1-one
CID 114473529
1-(3-hydroxy-2-prop-2-enylphenyl)but-3-en-1-one
CID 174515544
1-[2-(2-prop-2-enoylphenyl)phenyl]but-3-en-1-one
CID 134845290
1-(3-aminonaphthalen-2-yl)but-3-en-1-one
CID 116560321
N-prop-2-enoxynaphthalene-1-carboxamide
CID 71365701
dimethyl-(2-naphthalen-1-yl-2-oxoethyl)sulfanium
CID 58905973
1-(2-chloro-3-fluorophenyl)but-3-en-1-one
CID 114964267

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-ylbut-3-en-1-one?
The IUPAC name of 1-naphthalen-1-ylbut-3-en-1-one (CID 11030731) is 1-naphthalen-1-ylbut-3-en-1-one.
What is the SMILES notation for 1-naphthalen-1-ylbut-3-en-1-one?
The canonical SMILES for 1-naphthalen-1-ylbut-3-en-1-one is C=CCC(=O)c1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-ylbut-3-en-1-one?
The InChIKey is SDMGVBKPXMWHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O/c1-2-6-14(15)13-10-5-8-11-7-3-4-9-12(11)13/h2-5,7-10H,1,6H2.
What are the key properties of 1-naphthalen-1-ylbut-3-en-1-one?
1-naphthalen-1-ylbut-3-en-1-one has a molecular weight of 196.25 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-ylbut-3-en-1-one is sourced from PubChem (CID 11030731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).