(2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid

C13H18O4 — CID 71199450

IUPAC(2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid
SMILESCC1=CCC([C@](C)(C(=O)O)C(C)C(=O)O)C=C1
InChIInChI=1S/C13H18O4/c1-8-4-6-10(7-5-8)13(3,12(16)17)9(2)11(14)15/h4-6,9-10H,7H2,1-3H3,(H,14,15)(H,16,17)/t9?,10?,13-/m1/s1
InChIKeyZAYLMNXNNFYAOF-SRHKJQAYSA-N
MW238.28 g/mol
LogP2.32
Rot. Bonds4

About (2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid

(2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid (PubChem CID 71199450) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid.

Molecular Properties

Compound Name(2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid
PubChem CID71199450
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid
SMILESCC1=CCC([C@](C)(C(=O)O)C(C)C(=O)O)C=C1
InChIInChI=1S/C13H18O4/c1-8-4-6-10(7-5-8)13(3,12(16)17)9(2)11(14)15/h4-6,9-10H,7H2,1-3H3,(H,14,15)(H,16,17)/t9?,10?,13-/m1/s1
InChIKeyZAYLMNXNNFYAOF-SRHKJQAYSA-N
XLogP2.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid?
The IUPAC name of (2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid (CID 71199450) is (2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid.
What is the SMILES notation for (2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid?
The canonical SMILES for (2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid is CC1=CCC([C@](C)(C(=O)O)C(C)C(=O)O)C=C1.
What is the InChIKey of (2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid?
The InChIKey is ZAYLMNXNNFYAOF-SRHKJQAYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8-4-6-10(7-5-8)13(3,12(16)17)9(2)11(14)15/h4-6,9-10H,7H2,1-3H3,(H,14,15)(H,16,17)/t9?,10?,13-/m1/s1.
What are the key properties of (2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid?
(2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid has a molecular weight of 238.28 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dimethyl-2-(4-methylcyclohexa-2,4-dien-1-yl)butanedioic acid is sourced from PubChem (CID 71199450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).