1-hydroxyethyl naphthalene-1-carboxylate

C13H12O3 — CID 70181591

IUPAC1-hydroxyethyl naphthalene-1-carboxylate
SMILESCC(O)OC(=O)c1cccc2ccccc12
InChIInChI=1S/C13H12O3/c1-9(14)16-13(15)12-8-4-6-10-5-2-3-7-11(10)12/h2-9,14H,1H3
InChIKeyDAIORRICWPVEQF-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.33
Rot. Bonds2

About 1-hydroxyethyl naphthalene-1-carboxylate

1-hydroxyethyl naphthalene-1-carboxylate (PubChem CID 70181591) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-hydroxyethyl naphthalene-1-carboxylate.

Molecular Properties

Compound Name1-hydroxyethyl naphthalene-1-carboxylate
PubChem CID70181591
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name1-hydroxyethyl naphthalene-1-carboxylate
SMILESCC(O)OC(=O)c1cccc2ccccc12
InChIInChI=1S/C13H12O3/c1-9(14)16-13(15)12-8-4-6-10-5-2-3-7-11(10)12/h2-9,14H,1H3
InChIKeyDAIORRICWPVEQF-UHFFFAOYSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

but-3-yn-2-yl naphthalene-1-carboxylate
CID 20569047
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
octan-2-yl naphthalene-1-carboxylate
CID 152706157
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
bromo naphthalene-1-carboxylate
CID 68796403
magnesium;hydride;naphthalene-1-carboperoxoic acid
CID 175368397
4-amino-2-methyl-1-naphthalen-1-ylbutan-1-one
CID 116595056
(1-oxo-1-phenylpentan-2-yl) naphthalene-1-carboxylate
CID 175494849
[(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate
CID 139248637
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785254
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] naphthalene-1-carboxylate
CID 135720127
(4-propan-2-yloxycarbonylphenyl)methyl naphthalene-1-carboxylate
CID 925814

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl naphthalene-1-carboxylate?
The IUPAC name of 1-hydroxyethyl naphthalene-1-carboxylate (CID 70181591) is 1-hydroxyethyl naphthalene-1-carboxylate.
What is the SMILES notation for 1-hydroxyethyl naphthalene-1-carboxylate?
The canonical SMILES for 1-hydroxyethyl naphthalene-1-carboxylate is CC(O)OC(=O)c1cccc2ccccc12.
What is the InChIKey of 1-hydroxyethyl naphthalene-1-carboxylate?
The InChIKey is DAIORRICWPVEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-9(14)16-13(15)12-8-4-6-10-5-2-3-7-11(10)12/h2-9,14H,1H3.
What are the key properties of 1-hydroxyethyl naphthalene-1-carboxylate?
1-hydroxyethyl naphthalene-1-carboxylate has a molecular weight of 216.24 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl naphthalene-1-carboxylate is sourced from PubChem (CID 70181591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).