2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid

C14H22O4 — CID 163108736

IUPAC2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid
SMILESCCCCC[C@]1(O)C(C)=C(C)C(=O)[C@@H]1CC(=O)O
InChIInChI=1S/C14H22O4/c1-4-5-6-7-14(18)10(3)9(2)13(17)11(14)8-12(15)16/h11,18H,4-8H2,1-3H3,(H,15,16)/t11-,14-/m0/s1
InChIKeyFRVPSBWHTFZQNN-FZMZJTMJSA-N
MW254.33 g/mol
LogP2.31
Rot. Bonds6

About 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid

2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid (PubChem CID 163108736) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid
PubChem CID163108736
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid
SMILESCCCCC[C@]1(O)C(C)=C(C)C(=O)[C@@H]1CC(=O)O
InChIInChI=1S/C14H22O4/c1-4-5-6-7-14(18)10(3)9(2)13(17)11(14)8-12(15)16/h11,18H,4-8H2,1-3H3,(H,15,16)/t11-,14-/m0/s1
InChIKeyFRVPSBWHTFZQNN-FZMZJTMJSA-N
XLogP2.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(5R,8S,8aR)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]prop-2-enoic acid
CID 91668306
2-[(5R,8S,8aS)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]prop-2-enoic acid
CID 118711724
2-[(3R,5R,8S)-3-hydroxy-3,8-dimethyl-1-oxo-2,4,5,6,7,8-hexahydroazulen-5-yl]prop-2-enoic acid
CID 118711727
ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate
CID 155542536
ethyl 2-[(1S,2S)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate
CID 162860400
methyl 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetate
CID 163109037
3-Methyl-2-cyclopentene-1,2-dicarboxylic acid
CID 4392337
2-Methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylic acid
CID 17784840
4-Methyl-6-oxo-2-propan-2-ylcyclohexene-1-carboxylic acid
CID 19982751
(E)-2-cyclohexyl-3-(2-oxobutyl)but-2-enedioic acid
CID 22289056
(E)-2-(2-cyclopentyl-2-oxoethyl)-3-methylbut-2-enedioic acid
CID 22289234
(E)-2-(2-cyclohexyl-2-oxoethyl)-3-ethylbut-2-enedioic acid
CID 22289459

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid (CID 163108736) is 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid is CCCCC[C@]1(O)C(C)=C(C)C(=O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid?
The InChIKey is FRVPSBWHTFZQNN-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-5-6-7-14(18)10(3)9(2)13(17)11(14)8-12(15)16/h11,18H,4-8H2,1-3H3,(H,15,16)/t11-,14-/m0/s1.
What are the key properties of 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid?
2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid has a molecular weight of 254.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-hydroxy-3,4-dimethyl-5-oxo-2-pentylcyclopent-3-en-1-yl]acetic acid is sourced from PubChem (CID 163108736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).