4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid

C17H20O5 — CID 11088021

IUPAC4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid
SMILESCOc1cc2c(OC)cc(C(=O)O)cc2c(C(C)C)c1OC
InChIInChI=1S/C17H20O5/c1-9(2)15-12-6-10(17(18)19)7-13(20-3)11(12)8-14(21-4)16(15)22-5/h6-9H,1-5H3,(H,18,19)
InChIKeySEPGZJCSICALKT-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.69
Rot. Bonds5

About 4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid

4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid (PubChem CID 11088021) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid
PubChem CID11088021
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid
SMILESCOc1cc2c(OC)cc(C(=O)O)cc2c(C(C)C)c1OC
InChIInChI=1S/C17H20O5/c1-9(2)15-12-6-10(17(18)19)7-13(20-3)11(12)8-14(21-4)16(15)22-5/h6-9H,1-5H3,(H,18,19)
InChIKeySEPGZJCSICALKT-UHFFFAOYSA-N
XLogP3.69
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid
CID 117388426
4-methoxy-3,5-di(propan-2-yl)benzoic acid
CID 15895030
3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
CID 119214125
3-methoxy-4-propan-2-ylbenzoic acid
CID 20750185
3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid
CID 62265882
3,4-dimethoxy-5-prop-1-ynylbenzoic acid
CID 68685838
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid
CID 119214504
8-ethyl-4-hydroxy-6,7-dimethoxynaphthalene-2-carboxylic acid
CID 51031692
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
5-[4-(3,5-dicarboxyphenyl)-2,3,5,6-tetramethoxyphenyl]benzene-1,3-dicarboxylic acid
CID 163207086

Frequently Asked Questions

What is the IUPAC name of 4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid?
The IUPAC name of 4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid (CID 11088021) is 4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid?
The canonical SMILES for 4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid is COc1cc2c(OC)cc(C(=O)O)cc2c(C(C)C)c1OC.
What is the InChIKey of 4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid?
The InChIKey is SEPGZJCSICALKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-9(2)15-12-6-10(17(18)19)7-13(20-3)11(12)8-14(21-4)16(15)22-5/h6-9H,1-5H3,(H,18,19).
What are the key properties of 4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid?
4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid has a molecular weight of 304.34 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 11088021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).