but-3-enyl 3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate

C17H20O3 — CID 10468463

IUPACbut-3-enyl 3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate
SMILESC=CCCOC(=O)CCC1CCc2ccccc2C1=O
InChIInChI=1S/C17H20O3/c1-2-3-12-20-16(18)11-10-14-9-8-13-6-4-5-7-15(13)17(14)19/h2,4-7,14H,1,3,8-12H2
InChIKeySOFVNOIICAFYHH-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.33
Rot. Bonds6

About but-3-enyl 3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate

but-3-enyl 3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate (PubChem CID 10468463) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is but-3-enyl 3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate.

Molecular Properties

Compound Namebut-3-enyl 3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate
PubChem CID10468463
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namebut-3-enyl 3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate
SMILESC=CCCOC(=O)CCC1CCc2ccccc2C1=O
InChIInChI=1S/C17H20O3/c1-2-3-12-20-16(18)11-10-14-9-8-13-6-4-5-7-15(13)17(14)19/h2,4-7,14H,1,3,8-12H2
InChIKeySOFVNOIICAFYHH-UHFFFAOYSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Oxodehydroabietic acid
CID 29212
Methyl 7-Oxodehydroabietate
CID 220347
Dimethyl 2-(3-oxo-1,3-diphenyl-propyl)propanedioate
CID 321841
Methyl 2-(3-benzoylphenyl)propanoate
CID 529083
7-Oxocallitrisic acid, methyl ester
CID 6710737
1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 10018535
1,2,3,4-Tetrahydro-2-carbomethoxy-1-oxonaphthalene
CID 344494
Ethyl 2-(3-benzoylphenyl)propanoate
CID 9878873
3-[7-(2-Methoxycarbonyl-ethyl)-3,4-dioxo-1-phenyl-3,4-dihydro-naphthalen-2-yl]-propionic acid methyl ester
CID 44301081
3-(3,4-Dioxo-1-phenyl-3,4-dihydro-naphthalen-2-yl)-propionic acid ethyl ester
CID 44301128
3-(5,6-Dioxo-8-phenyl-5,6-dihydro-naphthalen-2-yl)-propionic acid methyl ester
CID 44301245
methyl 2-(3-benzoylphenyl)(311C)propanoate
CID 46218266

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate?
The IUPAC name of but-3-enyl 3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate (CID 10468463) is but-3-enyl 3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate.
What is the SMILES notation for but-3-enyl 3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate?
The canonical SMILES for but-3-enyl 3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate is C=CCCOC(=O)CCC1CCc2ccccc2C1=O.
What is the InChIKey of but-3-enyl 3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate?
The InChIKey is SOFVNOIICAFYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-2-3-12-20-16(18)11-10-14-9-8-13-6-4-5-7-15(13)17(14)19/h2,4-7,14H,1,3,8-12H2.
What are the key properties of but-3-enyl 3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate?
but-3-enyl 3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate has a molecular weight of 272.34 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 3-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoate is sourced from PubChem (CID 10468463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).