3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one

C13H22O3 — CID 155337012

IUPAC3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one
SMILESCC/C=C\CC1C(=O)CCC1CC(O)OC
InChIInChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11,13,15H,3,6-9H2,1-2H3/b5-4-
InChIKeyOIUQBDDZPHXEPP-PLNGDYQASA-N
MW226.32 g/mol
LogP2.29
Rot. Bonds6

About 3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one

3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one (PubChem CID 155337012) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one
PubChem CID155337012
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one
SMILESCC/C=C\CC1C(=O)CCC1CC(O)OC
InChIInChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11,13,15H,3,6-9H2,1-2H3/b5-4-
InChIKeyOIUQBDDZPHXEPP-PLNGDYQASA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-pent-2-enyl]cyclopentan-1-one?
The IUPAC name of 3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one (CID 155337012) is 3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one.
What is the SMILES notation for 3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one?
The canonical SMILES for 3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one is CC/C=C\CC1C(=O)CCC1CC(O)OC.
What is the InChIKey of 3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one?
The InChIKey is OIUQBDDZPHXEPP-PLNGDYQASA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11,13,15H,3,6-9H2,1-2H3/b5-4-.
What are the key properties of 3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one?
3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one is sourced from PubChem (CID 155337012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).