2-(4-methoxy-3-methylnaphthalen-2-yl)butanedioic acid

C16H16O5 — CID 54052042

IUPAC2-(4-methoxy-3-methylnaphthalen-2-yl)butanedioic acid
SMILESCOc1c(C)c(C(CC(=O)O)C(=O)O)cc2ccccc12
InChIInChI=1S/C16H16O5/c1-9-12(13(16(19)20)8-14(17)18)7-10-5-3-4-6-11(10)15(9)21-2/h3-7,13H,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLTOLDPUNKUFXKZ-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.80
Rot. Bonds5

About 2-(4-methoxy-3-methylnaphthalen-2-yl)butanedioic acid

2-(4-methoxy-3-methylnaphthalen-2-yl)butanedioic acid (PubChem CID 54052042) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylnaphthalen-2-yl)butanedioic acid.

Molecular Properties

Compound Name2-(4-methoxy-3-methylnaphthalen-2-yl)butanedioic acid
PubChem CID54052042
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name2-(4-methoxy-3-methylnaphthalen-2-yl)butanedioic acid
SMILESCOc1c(C)c(C(CC(=O)O)C(=O)O)cc2ccccc12
InChIInChI=1S/C16H16O5/c1-9-12(13(16(19)20)8-14(17)18)7-10-5-3-4-6-11(10)15(9)21-2/h3-7,13H,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLTOLDPUNKUFXKZ-UHFFFAOYSA-N
XLogP2.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylnaphthalen-2-yl)butanedioic acid?
The IUPAC name of 2-(4-methoxy-3-methylnaphthalen-2-yl)butanedioic acid (CID 54052042) is 2-(4-methoxy-3-methylnaphthalen-2-yl)butanedioic acid.
What is the SMILES notation for 2-(4-methoxy-3-methylnaphthalen-2-yl)butanedioic acid?
The canonical SMILES for 2-(4-methoxy-3-methylnaphthalen-2-yl)butanedioic acid is COc1c(C)c(C(CC(=O)O)C(=O)O)cc2ccccc12.
What is the InChIKey of 2-(4-methoxy-3-methylnaphthalen-2-yl)butanedioic acid?
The InChIKey is LTOLDPUNKUFXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-9-12(13(16(19)20)8-14(17)18)7-10-5-3-4-6-11(10)15(9)21-2/h3-7,13H,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(4-methoxy-3-methylnaphthalen-2-yl)butanedioic acid?
2-(4-methoxy-3-methylnaphthalen-2-yl)butanedioic acid has a molecular weight of 288.30 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylnaphthalen-2-yl)butanedioic acid is sourced from PubChem (CID 54052042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).