propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate

C14H16O4 — CID 162401307

IUPACpropan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESCC(C)OC(=O)[C@]1(O)CCc2ccccc2C1=O
InChIInChI=1S/C14H16O4/c1-9(2)18-13(16)14(17)8-7-10-5-3-4-6-11(10)12(14)15/h3-6,9,17H,7-8H2,1-2H3/t14-/m0/s1
InChIKeyUZUTVPPKERYMCK-AWEZNQCLSA-N
MW248.28 g/mol
LogP1.50
Rot. Bonds2

About propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate

propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 162401307) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
PubChem CID162401307
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namepropan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESCC(C)OC(=O)[C@]1(O)CCc2ccccc2C1=O
InChIInChI=1S/C14H16O4/c1-9(2)18-13(16)14(17)8-7-10-5-3-4-6-11(10)12(14)15/h3-6,9,17H,7-8H2,1-2H3/t14-/m0/s1
InChIKeyUZUTVPPKERYMCK-AWEZNQCLSA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101369377
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
2-(difluoromethyl)-3-oxo-N-propan-2-yl-1H-indene-2-carboxamide
CID 162416140
6-acetyl-6-hydroxy-8,9-dihydrobenzo[7]annulene-5,7-dione
CID 59771919
methyl 1-hydroxy-2,3-dihydroindene-1-carboxylate
CID 62213056
2-(hydroxymethyl)-2-methyl-3,4-dihydronaphthalen-1-one
CID 11344499
2-benzoyl-2-methyl-3,4-dihydronaphthalen-1-one
CID 14591548
methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102173835
methyl 6-hydroxy-6-(2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl)hexanoate
CID 70010309
(2R,3'S)-3'-propan-2-ylspiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 15356461

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate (CID 162401307) is propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate is CC(C)OC(=O)[C@]1(O)CCc2ccccc2C1=O.
What is the InChIKey of propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is UZUTVPPKERYMCK-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16O4/c1-9(2)18-13(16)14(17)8-7-10-5-3-4-6-11(10)12(14)15/h3-6,9,17H,7-8H2,1-2H3/t14-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 162401307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).