(3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate

C17H18O4 — CID 958586

IUPAC(3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C17H18O4/c1-17(2,3)14(18)10-21-16(20)13-9-8-11-6-4-5-7-12(11)15(13)19/h4-9,19H,10H2,1-3H3
InChIKeyDMQIAZRUPDYWEM-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.32
Rot. Bonds3

About (3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate

(3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate (PubChem CID 958586) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate
PubChem CID958586
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name(3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc2ccccc2c1O
InChIInChI=1S/C17H18O4/c1-17(2,3)14(18)10-21-16(20)13-9-8-11-6-4-5-7-12(11)15(13)19/h4-9,19H,10H2,1-3H3
InChIKeyDMQIAZRUPDYWEM-UHFFFAOYSA-N
XLogP3.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468253
[2-(4-fluorophenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558914
[2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 956948
[2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558712
(4-hydroxyphenyl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 163643445
tetradecyl 1-hydroxynaphthalene-2-carboxylate
CID 141232785
octadecyl 1-hydroxynaphthalene-2-carboxylate
CID 141232786
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558637
[2-(3-methylbutylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558714
[2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate
CID 18081778
(3,3-dimethyl-2-oxobutyl) 2-phenylbenzoate
CID 955183
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558836

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate (CID 958586) is (3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate is CC(C)(C)C(=O)COC(=O)c1ccc2ccccc2c1O.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate?
The InChIKey is DMQIAZRUPDYWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-17(2,3)14(18)10-21-16(20)13-9-8-11-6-4-5-7-12(11)15(13)19/h4-9,19H,10H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate?
(3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 1-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 958586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).