(1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate

C13H14O3 — CID 22731584

IUPAC(1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate
SMILESCC(=O)OC1(O)c2ccccc2C=CC1C
InChIInChI=1S/C13H14O3/c1-9-7-8-11-5-3-4-6-12(11)13(9,15)16-10(2)14/h3-9,15H,1-2H3
InChIKeyHNAKOKFSUMVBLH-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.06
Rot. Bonds1

About (1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate

(1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate (PubChem CID 22731584) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate.

Molecular Properties

Compound Name(1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate
PubChem CID22731584
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate
SMILESCC(=O)OC1(O)c2ccccc2C=CC1C
InChIInChI=1S/C13H14O3/c1-9-7-8-11-5-3-4-6-12(11)13(9,15)16-10(2)14/h3-9,15H,1-2H3
InChIKeyHNAKOKFSUMVBLH-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.06
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

[(3S)-3-hydroxy-2-methyl-2H-1-benzofuran-3-yl] acetate
CID 68845406
(1S,2S)-2-methoxy-1-methyl-2H-naphthalen-1-ol
CID 45091466
[(2R,3R,4R)-3,4-dihydroxy-2-phenyl-2,3-dihydrochromen-4-yl] acetate
CID 171063194
[1-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-2-iodoethyl] acetate
CID 10047738
2-(1-hydroxyinden-1-yl)ethyl acetate
CID 175294687
2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylic acid
CID 134096624
[2,6-ditert-butyl-1-hydroxy-4-(2-hydroxybenzoyl)cyclohexa-2,4-dien-1-yl] acetate
CID 67855843
1-methoxyinden-1-ol
CID 22755553
1-(4-chlorophenyl)-1-hydroxy-2H-naphthalene-2-carboxylic acid
CID 67353382
(7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate
CID 140709227
7b-methyl-1,1a-dihydrocyclopropa[a]naphthalene
CID 142093034
methyl 2,2-dimethylspiro[cyclopropane-3,1'-indene]-1-carboxylate
CID 90362386

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate?
The IUPAC name of (1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate (CID 22731584) is (1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate.
What is the SMILES notation for (1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate?
The canonical SMILES for (1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate is CC(=O)OC1(O)c2ccccc2C=CC1C.
What is the InChIKey of (1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate?
The InChIKey is HNAKOKFSUMVBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-9-7-8-11-5-3-4-6-12(11)13(9,15)16-10(2)14/h3-9,15H,1-2H3.
What are the key properties of (1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate?
(1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate has a molecular weight of 218.25 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-methyl-2H-naphthalen-1-yl) acetate is sourced from PubChem (CID 22731584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).