acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate

C15H14O4 — CID 139612906

IUPACacetyl 2-hydroxy-3-naphthalen-1-ylpropanoate
SMILESCC(=O)OC(=O)C(O)Cc1cccc2ccccc12
InChIInChI=1S/C15H14O4/c1-10(16)19-15(18)14(17)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14,17H,9H2,1H3
InChIKeyHEBPFBNTDMUTNS-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.83
Rot. Bonds3

About acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate

acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate (PubChem CID 139612906) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Nameacetyl 2-hydroxy-3-naphthalen-1-ylpropanoate
PubChem CID139612906
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Nameacetyl 2-hydroxy-3-naphthalen-1-ylpropanoate
SMILESCC(=O)OC(=O)C(O)Cc1cccc2ccccc12
InChIInChI=1S/C15H14O4/c1-10(16)19-15(18)14(17)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14,17H,9H2,1H3
InChIKeyHEBPFBNTDMUTNS-UHFFFAOYSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.83
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

3-amino-4-naphthalen-1-ylbutan-2-one
CID 90132705
amino 2-methyl-3-naphthalen-1-ylpropanoate
CID 174381788
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
2-methyl-3-naphthalen-1-ylpropane-1,1-diol
CID 20647931
2-naphthalen-1-ylethyl acetate
CID 592920
naphthalen-1-ylmethyl propanoate
CID 13262702
3-methyl-1-naphthalen-1-ylbutan-2-one
CID 12922161
(3S)-4-methoxy-3-(naphthalen-1-ylmethyl)-4-oxobutanoate
CID 7168133
ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-4-naphthalen-1-ylbutanoate
CID 10334298
(2R)-2-methyl-3-naphthalen-1-ylpropan-1-amine
CID 37134613
acetic acid;2-naphthalen-1-ylacetic acid
CID 67744523
1-chloro-2-naphthalen-1-ylethanol
CID 54087449

Frequently Asked Questions

What is the IUPAC name of acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate?
The IUPAC name of acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate (CID 139612906) is acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate?
The canonical SMILES for acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate is CC(=O)OC(=O)C(O)Cc1cccc2ccccc12.
What is the InChIKey of acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate?
The InChIKey is HEBPFBNTDMUTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-10(16)19-15(18)14(17)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14,17H,9H2,1H3.
What are the key properties of acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate?
acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate has a molecular weight of 258.27 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-hydroxy-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 139612906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).