1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid

C15H16O5 — CID 68764858

IUPAC1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid
SMILESCOc1c(C(=O)O)c(OC)c2c(C)cccc2c1OC
InChIInChI=1S/C15H16O5/c1-8-6-5-7-9-10(8)13(19-3)11(15(16)17)14(20-4)12(9)18-2/h5-7H,1-4H3,(H,16,17)
InChIKeyNXUGMHWQOZFAGS-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.87
Rot. Bonds4

About 1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid

1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid (PubChem CID 68764858) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid
PubChem CID68764858
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid
SMILESCOc1c(C(=O)O)c(OC)c2c(C)cccc2c1OC
InChIInChI=1S/C15H16O5/c1-8-6-5-7-9-10(8)13(19-3)11(15(16)17)14(20-4)12(9)18-2/h5-7H,1-4H3,(H,16,17)
InChIKeyNXUGMHWQOZFAGS-UHFFFAOYSA-N
XLogP2.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,4,5,6-pentamethoxybenzoic acid
CID 623385
1,2,4,5-tetramethoxyphenanthrene-3-carboxylic acid
CID 174558814
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
2,3,4-trihydroxy-8-methylnaphthalene-1-carboxylic acid
CID 130295390
2,3-dimethoxy-5-methylnaphthalene-1,4-diol
CID 21399669
(4-hydroxy-2,3-dimethoxy-8-methylnaphthalen-1-yl) propanoate
CID 23038369
6-fluoro-2-methoxy-3-methylbenzoic acid
CID 84659421
1-bromo-4,5-dimethylnaphthalene-2,3-dicarboxylic acid
CID 174899513
1,4-dimethoxy-5-methylnaphthalene-2,3-dicarbonitrile
CID 102300495
2-amino-2-(2-methoxy-3-methylphenyl)acetic acid
CID 82400552
(2-methoxy-3-methylphenyl)methyl hydrogen carbonate
CID 66777091

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid?
The IUPAC name of 1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid (CID 68764858) is 1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid?
The canonical SMILES for 1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid is COc1c(C(=O)O)c(OC)c2c(C)cccc2c1OC.
What is the InChIKey of 1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid?
The InChIKey is NXUGMHWQOZFAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-8-6-5-7-9-10(8)13(19-3)11(15(16)17)14(20-4)12(9)18-2/h5-7H,1-4H3,(H,16,17).
What are the key properties of 1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid?
1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethoxy-8-methylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 68764858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).