1,4-dihydroxy-1-methyl-2H-naphthalene-2-carboxylate

C12H11O4- — CID 18402685

IUPAC1,4-dihydroxy-1-methyl-2H-naphthalene-2-carboxylate
SMILESCC1(O)c2ccccc2C(O)=CC1C(=O)[O-]
InChIInChI=1S/C12H12O4/c1-12(16)8-5-3-2-4-7(8)10(13)6-9(12)11(14)15/h2-6,9,13,16H,1H3,(H,14,15)/p-1
InChIKeyCXIJNKWBMBPGMV-UHFFFAOYSA-M
MW219.22 g/mol
LogP0.17
Rot. Bonds1

About 1,4-dihydroxy-1-methyl-2H-naphthalene-2-carboxylate

1,4-dihydroxy-1-methyl-2H-naphthalene-2-carboxylate (PubChem CID 18402685) has the molecular formula C12H11O4- and a molecular weight of 219.22 g/mol. Its IUPAC name is 1,4-dihydroxy-1-methyl-2H-naphthalene-2-carboxylate.

Molecular Properties

Compound Name1,4-dihydroxy-1-methyl-2H-naphthalene-2-carboxylate
PubChem CID18402685
Molecular FormulaC12H11O4-
Molecular Weight219.22 g/mol
Exact Mass219.07
IUPAC Name1,4-dihydroxy-1-methyl-2H-naphthalene-2-carboxylate
SMILESCC1(O)c2ccccc2C(O)=CC1C(=O)[O-]
InChIInChI=1S/C12H12O4/c1-12(16)8-5-3-2-4-7(8)10(13)6-9(12)11(14)15/h2-6,9,13,16H,1H3,(H,14,15)/p-1
InChIKeyCXIJNKWBMBPGMV-UHFFFAOYSA-M
XLogP0.17
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 68776
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(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoic acid
CID 10976082
1,4-Dihydronaphthalene-1,4-dicarboxylic acid
CID 290355
Ethyl 3-hydroxy-3-phenylbutanoate
CID 220801
3-Hydroxy-3-phenylpentanoic acid
CID 297250
2-Methyl-8-hydroxybenzeneheptanoic acid
CID 118714906
15-Hydroxy-6-en-dehydroabietic acid
CID 44479216
(2S,3S)-3-Hydroxy-2-methyl-3-phenylpropanoic acid
CID 10943052
(2R,3S)-3-Hydroxy-2-methyl-3-phenylpropanoic Acid
CID 11116642
(2S,3R)-3-hydroxy-2-methyl-3-phenylpropanoic acid
CID 12411523
3-Hydroxy-3-phenylcyclobutane-1-carboxylic acid
CID 71464334

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-1-methyl-2H-naphthalene-2-carboxylate?
The IUPAC name of 1,4-dihydroxy-1-methyl-2H-naphthalene-2-carboxylate (CID 18402685) is 1,4-dihydroxy-1-methyl-2H-naphthalene-2-carboxylate.
What is the SMILES notation for 1,4-dihydroxy-1-methyl-2H-naphthalene-2-carboxylate?
The canonical SMILES for 1,4-dihydroxy-1-methyl-2H-naphthalene-2-carboxylate is CC1(O)c2ccccc2C(O)=CC1C(=O)[O-].
What is the InChIKey of 1,4-dihydroxy-1-methyl-2H-naphthalene-2-carboxylate?
The InChIKey is CXIJNKWBMBPGMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12O4/c1-12(16)8-5-3-2-4-7(8)10(13)6-9(12)11(14)15/h2-6,9,13,16H,1H3,(H,14,15)/p-1.
What are the key properties of 1,4-dihydroxy-1-methyl-2H-naphthalene-2-carboxylate?
1,4-dihydroxy-1-methyl-2H-naphthalene-2-carboxylate has a molecular weight of 219.22 g/mol, XLogP of 0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-1-methyl-2H-naphthalene-2-carboxylate is sourced from PubChem (CID 18402685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).