2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid

C24H42O6 — CID 157449570

IUPAC2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid
SMILESCCCCC[C@H]1C(=O)CC[C@@H]1CC(=O)O.CCCCC[C@H]1C(O)CC[C@@H]1CC(=O)O
InChIInChI=1S/C12H22O3.C12H20O3/c2*1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-11,13H,2-8H2,1H3,(H,14,15);9-10H,2-8H2,1H3,(H,14,15)/t9-,10-,11?;9-,10-/m11/s1
InChIKeyBSQHPTJJGTVXDH-GTLDFVCKSA-N
MW426.59 g/mol
LogP5.07
Rot. Bonds12

About 2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid

2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid (PubChem CID 157449570) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid
PubChem CID157449570
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid
SMILESCCCCC[C@H]1C(=O)CC[C@@H]1CC(=O)O.CCCCC[C@H]1C(O)CC[C@@H]1CC(=O)O
InChIInChI=1S/C12H22O3.C12H20O3/c2*1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-11,13H,2-8H2,1H3,(H,14,15);9-10H,2-8H2,1H3,(H,14,15)/t9-,10-,11?;9-,10-/m11/s1
InChIKeyBSQHPTJJGTVXDH-GTLDFVCKSA-N
XLogP5.07
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid
CID 129129516
Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1)
CID 126511471
ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
CID 90787158
ethane;1-(3-hydroxy-2-pentylcyclopentyl)propan-2-one
CID 91218401
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 54471337
2-[(1R,2R)-2-[(4S)-4-hydroxypentyl]-3-oxocyclopentyl]acetic acid
CID 163089479
ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
CID 154944035
methyl 2-[(1R,2R,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 7001548
methyl 2-[(1R,2S,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 11872416
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
methyl 2-[(1S,2S)-2-butyl-3-oxocyclopentyl]acetate
CID 154944016

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid (CID 157449570) is 2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid is CCCCC[C@H]1C(=O)CC[C@@H]1CC(=O)O.CCCCC[C@H]1C(O)CC[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid?
The InChIKey is BSQHPTJJGTVXDH-GTLDFVCKSA-N. The full InChI is InChI=1S/C12H22O3.C12H20O3/c2*1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-11,13H,2-8H2,1H3,(H,14,15);9-10H,2-8H2,1H3,(H,14,15)/t9-,10-,11?;9-,10-/m11/s1.
What are the key properties of 2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid?
2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid has a molecular weight of 426.59 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid is sourced from PubChem (CID 157449570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).