3,3-dimethyl-4-oxonaphthalene-1-carboxylate

C13H11O3- — CID 102011976

IUPAC3,3-dimethyl-4-oxonaphthalene-1-carboxylate
SMILESCC1(C)C=C(C(=O)[O-])c2ccccc2C1=O
InChIInChI=1S/C13H12O3/c1-13(2)7-10(12(15)16)8-5-3-4-6-9(8)11(13)14/h3-7H,1-2H3,(H,15,16)/p-1
InChIKeyUMXKTMSDBBOHIG-UHFFFAOYSA-M
MW215.23 g/mol
LogP1.04
Rot. Bonds1

About 3,3-dimethyl-4-oxonaphthalene-1-carboxylate

3,3-dimethyl-4-oxonaphthalene-1-carboxylate (PubChem CID 102011976) has the molecular formula C13H11O3- and a molecular weight of 215.23 g/mol. Its IUPAC name is 3,3-dimethyl-4-oxonaphthalene-1-carboxylate.

Molecular Properties

Compound Name3,3-dimethyl-4-oxonaphthalene-1-carboxylate
PubChem CID102011976
Molecular FormulaC13H11O3-
Molecular Weight215.23 g/mol
Exact Mass215.07
IUPAC Name3,3-dimethyl-4-oxonaphthalene-1-carboxylate
SMILESCC1(C)C=C(C(=O)[O-])c2ccccc2C1=O
InChIInChI=1S/C13H12O3/c1-13(2)7-10(12(15)16)8-5-3-4-6-9(8)11(13)14/h3-7H,1-2H3,(H,15,16)/p-1
InChIKeyUMXKTMSDBBOHIG-UHFFFAOYSA-M
XLogP1.04
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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trimagnesium;phthalate
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fluoromethane benzoate
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2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione
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(2-chloro-1,3-dioxoinden-2-yl) acetate
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biphenylene;propan-2-one
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CID 91394959
2-methyl-2-(pyridin-1-ium-1-ylmethyl)indene-1,3-dione
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2,2-diacetyl-1-benzothiophen-3-one
CID 102166292
2-(2,3-dihydroxy-5-methylphenyl)-2-hydroxyindene-1,3-dione
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N-(2-hydroxy-1,3-dioxoinden-2-yl)prop-2-enamide
CID 100831386

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-oxonaphthalene-1-carboxylate?
The IUPAC name of 3,3-dimethyl-4-oxonaphthalene-1-carboxylate (CID 102011976) is 3,3-dimethyl-4-oxonaphthalene-1-carboxylate.
What is the SMILES notation for 3,3-dimethyl-4-oxonaphthalene-1-carboxylate?
The canonical SMILES for 3,3-dimethyl-4-oxonaphthalene-1-carboxylate is CC1(C)C=C(C(=O)[O-])c2ccccc2C1=O.
What is the InChIKey of 3,3-dimethyl-4-oxonaphthalene-1-carboxylate?
The InChIKey is UMXKTMSDBBOHIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12O3/c1-13(2)7-10(12(15)16)8-5-3-4-6-9(8)11(13)14/h3-7H,1-2H3,(H,15,16)/p-1.
What are the key properties of 3,3-dimethyl-4-oxonaphthalene-1-carboxylate?
3,3-dimethyl-4-oxonaphthalene-1-carboxylate has a molecular weight of 215.23 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-oxonaphthalene-1-carboxylate is sourced from PubChem (CID 102011976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).