2-[(1S,5R)-5-hydroxy-1-methylcyclopent-2-en-1-yl]-2-methylpropanedioic acid

C10H14O5 — CID 68949560

IUPAC2-[(1S,5R)-5-hydroxy-1-methylcyclopent-2-en-1-yl]-2-methylpropanedioic acid
SMILESCC(C(=O)O)(C(=O)O)[C@]1(C)C=CC[C@H]1O
InChIInChI=1S/C10H14O5/c1-9(5-3-4-6(9)11)10(2,7(12)13)8(14)15/h3,5-6,11H,4H2,1-2H3,(H,12,13)(H,14,15)/t6-,9-/m1/s1
InChIKeyHIUCQDRUQNDHFL-HZGVNTEJSA-N
MW214.22 g/mol
LogP0.49
Rot. Bonds3

About 2-[(1S,5R)-5-hydroxy-1-methylcyclopent-2-en-1-yl]-2-methylpropanedioic acid

2-[(1S,5R)-5-hydroxy-1-methylcyclopent-2-en-1-yl]-2-methylpropanedioic acid (PubChem CID 68949560) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-[(1S,5R)-5-hydroxy-1-methylcyclopent-2-en-1-yl]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[(1S,5R)-5-hydroxy-1-methylcyclopent-2-en-1-yl]-2-methylpropanedioic acid
PubChem CID68949560
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name2-[(1S,5R)-5-hydroxy-1-methylcyclopent-2-en-1-yl]-2-methylpropanedioic acid
SMILESCC(C(=O)O)(C(=O)O)[C@]1(C)C=CC[C@H]1O
InChIInChI=1S/C10H14O5/c1-9(5-3-4-6(9)11)10(2,7(12)13)8(14)15/h3,5-6,11H,4H2,1-2H3,(H,12,13)(H,14,15)/t6-,9-/m1/s1
InChIKeyHIUCQDRUQNDHFL-HZGVNTEJSA-N
XLogP0.49
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-3a,7a-dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1(3H)-one
CID 41054
dimethyl fluoro[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioate
CID 44539493
dimethyl fluoro[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]propanedioate
CID 44539494
2-fluoro-2-[(1R,5R)-5-hydroxy-1,2-dimethylcyclopent-2-en-1-yl]propanedioic acid
CID 68948346
1-O-fluoro 3-O-methyl 2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]-2-methylpropanedioate
CID 123386870
2-fluoro-2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]propanedioic acid
CID 140148516
2-fluoro-2-[(1R,5R)-5-hydroxycyclopent-2-en-1-yl]propanedioic acid
CID 140206006
dimethyl (3R)-2-ethenyl-3-hydroxycyclobutane-1,1-dicarboxylate
CID 134930948
(1R,5S)-5-hydroxy-3-methyl-1-prop-2-enylcyclopent-2-ene-1-carboxylic acid
CID 177545959
1,8-Dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid
CID 572118
(1R,5S,8R)-1,8-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylic acid
CID 101637761
2-Cyclopent-2-en-1-yl-2-methylpropanedioic acid
CID 20249058

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-5-hydroxy-1-methylcyclopent-2-en-1-yl]-2-methylpropanedioic acid?
The IUPAC name of 2-[(1S,5R)-5-hydroxy-1-methylcyclopent-2-en-1-yl]-2-methylpropanedioic acid (CID 68949560) is 2-[(1S,5R)-5-hydroxy-1-methylcyclopent-2-en-1-yl]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[(1S,5R)-5-hydroxy-1-methylcyclopent-2-en-1-yl]-2-methylpropanedioic acid?
The canonical SMILES for 2-[(1S,5R)-5-hydroxy-1-methylcyclopent-2-en-1-yl]-2-methylpropanedioic acid is CC(C(=O)O)(C(=O)O)[C@]1(C)C=CC[C@H]1O.
What is the InChIKey of 2-[(1S,5R)-5-hydroxy-1-methylcyclopent-2-en-1-yl]-2-methylpropanedioic acid?
The InChIKey is HIUCQDRUQNDHFL-HZGVNTEJSA-N. The full InChI is InChI=1S/C10H14O5/c1-9(5-3-4-6(9)11)10(2,7(12)13)8(14)15/h3,5-6,11H,4H2,1-2H3,(H,12,13)(H,14,15)/t6-,9-/m1/s1.
What are the key properties of 2-[(1S,5R)-5-hydroxy-1-methylcyclopent-2-en-1-yl]-2-methylpropanedioic acid?
2-[(1S,5R)-5-hydroxy-1-methylcyclopent-2-en-1-yl]-2-methylpropanedioic acid has a molecular weight of 214.22 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-5-hydroxy-1-methylcyclopent-2-en-1-yl]-2-methylpropanedioic acid is sourced from PubChem (CID 68949560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).