2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid

C16H16O4 — CID 19928713

IUPAC2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid
SMILESCC(CC(=O)O)(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C16H16O4/c1-16(15(19)20,10-14(17)18)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8H,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyLFWDLWFLMQDPJQ-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.95
Rot. Bonds5

About 2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid

2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid (PubChem CID 19928713) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid.

Molecular Properties

Compound Name2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid
PubChem CID19928713
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid
SMILESCC(CC(=O)O)(Cc1cccc2ccccc12)C(=O)O
InChIInChI=1S/C16H16O4/c1-16(15(19)20,10-14(17)18)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8H,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyLFWDLWFLMQDPJQ-UHFFFAOYSA-N
XLogP2.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-methyl-3-naphthalen-1-ylbutanoic acid
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3-hydroxy-3-naphthalen-1-ylbutanoic acid
CID 598604
4,4-dimethyl-1-naphthalen-1-ylpentan-2-one
CID 61055866
1-(2,2-dimethylpropyl)naphthalene;methane
CID 145304916
potassium;2-naphthalen-1-ylacetic acid;hydroxide
CID 174974988
ethyl (2S)-2-amino-2-methyl-3-naphthalen-1-ylpropanoate
CID 11173902
1-(2-methyl-2-phenylpropyl)naphthalene
CID 86035126
2-acetamido-3-ethoxy-2-(naphthalen-1-ylmethyl)-3-oxopropanoic acid
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1-(2-fluoro-2-methylpropyl)naphthalene
CID 118859745

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid?
The IUPAC name of 2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid (CID 19928713) is 2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid.
What is the SMILES notation for 2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid?
The canonical SMILES for 2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid is CC(CC(=O)O)(Cc1cccc2ccccc12)C(=O)O.
What is the InChIKey of 2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid?
The InChIKey is LFWDLWFLMQDPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-16(15(19)20,10-14(17)18)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8H,9-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid?
2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid has a molecular weight of 272.30 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(naphthalen-1-ylmethyl)butanedioic acid is sourced from PubChem (CID 19928713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).