sodium 7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoate

C18H33NaO3 — CID 23663949

IUPACsodium 7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoate
SMILESCCCCCC[C@H]1CCC(O)[C@@H]1CCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H34O3.Na/c1-2-3-4-7-10-15-13-14-17(19)16(15)11-8-5-6-9-12-18(20)21;/h15-17,19H,2-14H2,1H3,(H,20,21);/q;+1/p-1/t15-,16+,17?;/m0./s1
InChIKeyALNUHUMOGUVHIO-XXJNWDAFSA-M
MW320.45 g/mol
LogP0.44
Rot. Bonds12

About sodium 7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoate

sodium 7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoate (PubChem CID 23663949) has the molecular formula C18H33NaO3 and a molecular weight of 320.45 g/mol. Its IUPAC name is sodium 7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Namesodium 7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoate
PubChem CID23663949
Molecular FormulaC18H33NaO3
Molecular Weight320.45 g/mol
Exact Mass320.23
IUPAC Namesodium 7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoate
SMILESCCCCCC[C@H]1CCC(O)[C@@H]1CCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H34O3.Na/c1-2-3-4-7-10-15-13-14-17(19)16(15)11-8-5-6-9-12-18(20)21;/h15-17,19H,2-14H2,1H3,(H,20,21);/q;+1/p-1/t15-,16+,17?;/m0./s1
InChIKeyALNUHUMOGUVHIO-XXJNWDAFSA-M
XLogP0.44
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoate?
The IUPAC name of sodium 7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoate (CID 23663949) is sodium 7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoate.
What is the SMILES notation for sodium 7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoate?
The canonical SMILES for sodium 7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoate is CCCCCC[C@H]1CCC(O)[C@@H]1CCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoate?
The InChIKey is ALNUHUMOGUVHIO-XXJNWDAFSA-M. The full InChI is InChI=1S/C18H34O3.Na/c1-2-3-4-7-10-15-13-14-17(19)16(15)11-8-5-6-9-12-18(20)21;/h15-17,19H,2-14H2,1H3,(H,20,21);/q;+1/p-1/t15-,16+,17?;/m0./s1.
What are the key properties of sodium 7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoate?
sodium 7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoate has a molecular weight of 320.45 g/mol, XLogP of 0.44, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 7-[(1R,2S)-2-hexyl-5-hydroxycyclopentyl]heptanoate is sourced from PubChem (CID 23663949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).