(4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one

C15H26O3 — CID 155558868

IUPAC(4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
SMILESCCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@H]1COCC
InChIInChI=1S/C15H26O3/c1-5-7-8-9-15(17)12(4)11(3)14(16)13(15)10-18-6-2/h13,17H,5-10H2,1-4H3/t13-,15-/m1/s1
InChIKeyBHCURRXPDDWLJM-UKRRQHHQSA-N
MW254.37 g/mol
LogP2.87
Rot. Bonds7

About (4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one

(4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one (PubChem CID 155558868) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
PubChem CID155558868
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
SMILESCCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@H]1COCC
InChIInChI=1S/C15H26O3/c1-5-7-8-9-15(17)12(4)11(3)14(16)13(15)10-18-6-2/h13,17H,5-10H2,1-4H3/t13-,15-/m1/s1
InChIKeyBHCURRXPDDWLJM-UKRRQHHQSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.87
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 (4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one (CID 155558868) is (4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one is CCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@H]1COCC.
What is the InChIKey of (4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one?
The InChIKey is BHCURRXPDDWLJM-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H26O3/c1-5-7-8-9-15(17)12(4)11(3)14(16)13(15)10-18-6-2/h13,17H,5-10H2,1-4H3/t13-,15-/m1/s1.
What are the key properties of (4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one?
(4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one has a molecular weight of 254.37 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one is sourced from PubChem (CID 155558868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).