[3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium

C13H25O3+ — CID 153344918

IUPAC[3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium
SMILESCC/C=C/CC1C([OH2+])CCC1CC(O)OC
InChIInChI=1S/C13H24O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-15H,3,6-9H2,1-2H3/p+1/b5-4+
InChIKeyXEOJAKNQNZWHCF-SNAWJCMRSA-O
MW229.34 g/mol
LogP1.82
Rot. Bonds6

About [3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium

[3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium (PubChem CID 153344918) has the molecular formula C13H25O3+ and a molecular weight of 229.34 g/mol. Its IUPAC name is [3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium.

Molecular Properties

Compound Name[3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium
PubChem CID153344918
Molecular FormulaC13H25O3+
Molecular Weight229.34 g/mol
Exact Mass229.18
IUPAC Name[3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium
SMILESCC/C=C/CC1C([OH2+])CCC1CC(O)OC
InChIInChI=1S/C13H24O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-15H,3,6-9H2,1-2H3/p+1/b5-4+
InChIKeyXEOJAKNQNZWHCF-SNAWJCMRSA-O
XLogP1.82
TPSA52.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium?
The IUPAC name of [3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium (CID 153344918) is [3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium.
What is the SMILES notation for [3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium?
The canonical SMILES for [3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium is CC/C=C/CC1C([OH2+])CCC1CC(O)OC.
What is the InChIKey of [3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium?
The InChIKey is XEOJAKNQNZWHCF-SNAWJCMRSA-O. The full InChI is InChI=1S/C13H24O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-15H,3,6-9H2,1-2H3/p+1/b5-4+.
What are the key properties of [3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium?
[3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium has a molecular weight of 229.34 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxy-2-methoxyethyl)-2-[(E)-pent-2-enyl]cyclopentyl]oxidanium is sourced from PubChem (CID 153344918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).