4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid

C17H20O3 — CID 155321803

IUPAC4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid
SMILESC=CC[C@]1(CCCC(=O)O)CCc2ccccc2C1=O
InChIInChI=1S/C17H20O3/c1-2-10-17(11-5-8-15(18)19)12-9-13-6-3-4-7-14(13)16(17)20/h2-4,6-7H,1,5,8-12H2,(H,18,19)/t17-/m0/s1
InChIKeyXHXLWHDMIQACOV-KRWDZBQOSA-N
MW272.34 g/mol
LogP3.63
Rot. Bonds6

About 4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid

4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid (PubChem CID 155321803) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid
PubChem CID155321803
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid
SMILESC=CC[C@]1(CCCC(=O)O)CCc2ccccc2C1=O
InChIInChI=1S/C17H20O3/c1-2-10-17(11-5-8-15(18)19)12-9-13-6-3-4-7-14(13)16(17)20/h2-4,6-7H,1,5,8-12H2,(H,18,19)/t17-/m0/s1
InChIKeyXHXLWHDMIQACOV-KRWDZBQOSA-N
XLogP3.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pent-4-enyl-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 162736648
(2R)-2-hydroxy-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 100988945
(2S)-2-methyl-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 45096682
2-(carboxymethyl)-1-oxo-3,4-dihydronaphthalene-2-carboxylic acid
CID 10634266
ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate
CID 102421373
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 11344499
6-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)hexanoic acid
CID 18623264
2-(bromomethyl)-2-but-3-enyl-3H-inden-1-one
CID 25023064
2-benzoyl-2-methyl-3,4-dihydronaphthalen-1-one
CID 14591548
bis(9H-fluorene);bis(prop-2-enoic acid)
CID 175756220
9H-fluorene;bis(prop-2-enoic acid)
CID 159231151

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid?
The IUPAC name of 4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid (CID 155321803) is 4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid.
What is the SMILES notation for 4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid?
The canonical SMILES for 4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid is C=CC[C@]1(CCCC(=O)O)CCc2ccccc2C1=O.
What is the InChIKey of 4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid?
The InChIKey is XHXLWHDMIQACOV-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20O3/c1-2-10-17(11-5-8-15(18)19)12-9-13-6-3-4-7-14(13)16(17)20/h2-4,6-7H,1,5,8-12H2,(H,18,19)/t17-/m0/s1.
What are the key properties of 4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid?
4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid has a molecular weight of 272.34 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalen-2-yl]butanoic acid is sourced from PubChem (CID 155321803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).