1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid

C16H18O5 — CID 78319267

IUPAC1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid
SMILESCOc1c(C)cc2c(C(C)C)cc(C(=O)O)c(O)c2c1O
InChIInChI=1S/C16H18O5/c1-7(2)9-6-11(16(19)20)13(17)12-10(9)5-8(3)15(21-4)14(12)18/h5-7,17-18H,1-4H3,(H,19,20)
InChIKeyHZOSKDYKVFHHLB-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.39
Rot. Bonds3

About 1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid

1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid (PubChem CID 78319267) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is 1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid
PubChem CID78319267
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid
SMILESCOc1c(C)cc2c(C(C)C)cc(C(=O)O)c(O)c2c1O
InChIInChI=1S/C16H18O5/c1-7(2)9-6-11(16(19)20)13(17)12-10(9)5-8(3)15(21-4)14(12)18/h5-7,17-18H,1-4H3,(H,19,20)
InChIKeyHZOSKDYKVFHHLB-UHFFFAOYSA-N
XLogP3.39
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-methoxy-2-methyl-5-propan-2-ylbenzoic acid
CID 105480459
1-hydroxy-4-propan-2-ylnaphthalene-2-carboxylic acid
CID 20521545
3-fluoro-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84775698
3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84806657
3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84667419
2-hydroxy-3-methoxy-4-propan-2-ylbenzoic acid
CID 170123205
4-methoxy-3,5-di(propan-2-yl)benzoic acid
CID 15895030
2-methoxy-1,5-dimethyl-3-propan-2-ylbenzene
CID 149196721
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
3-chloro-4-methoxy-5-propan-2-ylbenzoic acid
CID 117329554
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
CID 11979740

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid?
The IUPAC name of 1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid (CID 78319267) is 1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid?
The canonical SMILES for 1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid is COc1c(C)cc2c(C(C)C)cc(C(=O)O)c(O)c2c1O.
What is the InChIKey of 1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid?
The InChIKey is HZOSKDYKVFHHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-7(2)9-6-11(16(19)20)13(17)12-10(9)5-8(3)15(21-4)14(12)18/h5-7,17-18H,1-4H3,(H,19,20).
What are the key properties of 1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid?
1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid has a molecular weight of 290.31 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 78319267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).