Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1)

C12H22NaO3 — CID 126511471

IUPAC—
SMILESCCCCCC1C(O)CCC1CC(=O)O.[Na]
InChIInChI=1S/C12H22O3.Na/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13;/h9-11,13H,2-8H2,1H3,(H,14,15);
InChIKeyOHDAJXQQDQVTGG-UHFFFAOYSA-N
MW237.29 g/mol
LogP2.05
Rot. Bonds6

About Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1)

Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1) (PubChem CID 126511471) has the molecular formula C12H22NaO3 and a molecular weight of 237.29 g/mol.

Molecular Properties

Compound NameCyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1)
PubChem CID126511471
Molecular FormulaC12H22NaO3
Molecular Weight237.29 g/mol
Exact Mass237.15
IUPAC Name—
SMILESCCCCCC1C(O)CCC1CC(=O)O.[Na]
InChIInChI=1S/C12H22O3.Na/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13;/h9-11,13H,2-8H2,1H3,(H,14,15);
InChIKeyOHDAJXQQDQVTGG-UHFFFAOYSA-N
XLogP2.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid
CID 129129516
ethane;1-(3-hydroxy-2-pentylcyclopentyl)propan-2-one
CID 91218401
2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid
CID 157449570
methyl 2-[(1R,2S,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 11872416
methyl 2-[(1R,2R,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 7001548
2-[(1R,2S,3R)-3-hydroxy-2-pentylcyclopentyl]acetohydrazide
CID 7296014
2-nonylcyclopentane-1,3-diol
CID 163304158
2-[(1R,2R)-2-hexylcyclopropyl]acetic acid
CID 91607184
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
2-[4-[(1R,2S,5S)-2-hydroxy-5-(3-hydroxyoctyl)cyclopentyl]butylsulfanyl]acetic acid
CID 18595025
7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]hepta-2,4-dienoic acid
CID 54023091
acetic acid;2-(2-octylcyclopropyl)acetic acid
CID 67849608

Frequently Asked Questions

What is the IUPAC name of Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1)?
The IUPAC name of Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1) (CID 126511471) is not available.
What is the SMILES notation for Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1)?
The canonical SMILES for Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1) is CCCCCC1C(O)CCC1CC(=O)O.[Na].
What is the InChIKey of Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1)?
The InChIKey is OHDAJXQQDQVTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.Na/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13;/h9-11,13H,2-8H2,1H3,(H,14,15);.
What are the key properties of Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1)?
Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1) has a molecular weight of 237.29 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Cyclopentaneacetic acid, 3-hydroxy-2-pentyl-, sodium salt (1:1) is sourced from PubChem (CID 126511471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).