7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate

C22H38O5 — CID 20542899

IUPAC7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate
SMILESCCOCCC(C)(O)/C=C/C1CCC(=O)C1CCCCCCCOC(C)=O
InChIInChI=1S/C22H38O5/c1-4-26-17-15-22(3,25)14-13-19-11-12-21(24)20(19)10-8-6-5-7-9-16-27-18(2)23/h13-14,19-20,25H,4-12,15-17H2,1-3H3/b14-13+
InChIKeyCQVJTACUBOPPAF-BUHFOSPRSA-N
MW382.54 g/mol
LogP4.22
Rot. Bonds14

About 7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate

7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate (PubChem CID 20542899) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate.

Molecular Properties

Compound Name7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate
PubChem CID20542899
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate
SMILESCCOCCC(C)(O)/C=C/C1CCC(=O)C1CCCCCCCOC(C)=O
InChIInChI=1S/C22H38O5/c1-4-26-17-15-22(3,25)14-13-19-11-12-21(24)20(19)10-8-6-5-7-9-16-27-18(2)23/h13-14,19-20,25H,4-12,15-17H2,1-3H3/b14-13+
InChIKeyCQVJTACUBOPPAF-BUHFOSPRSA-N
XLogP4.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate?
The IUPAC name of 7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate (CID 20542899) is 7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate.
What is the SMILES notation for 7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate?
The canonical SMILES for 7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate is CCOCCC(C)(O)/C=C/C1CCC(=O)C1CCCCCCCOC(C)=O.
What is the InChIKey of 7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate?
The InChIKey is CQVJTACUBOPPAF-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H38O5/c1-4-26-17-15-22(3,25)14-13-19-11-12-21(24)20(19)10-8-6-5-7-9-16-27-18(2)23/h13-14,19-20,25H,4-12,15-17H2,1-3H3/b14-13+.
What are the key properties of 7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate?
7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate has a molecular weight of 382.54 g/mol, XLogP of 4.22, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(E)-5-ethoxy-3-hydroxy-3-methylpent-1-enyl]-5-oxocyclopentyl]heptyl acetate is sourced from PubChem (CID 20542899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).