2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one

C22H38O4 — CID 76573152

IUPAC2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one
SMILESCC=CC(C)C1OC1(C)C(C)C(CC)C(=O)C1COC(O)(CC)CC1C
InChIInChI=1S/C22H38O4/c1-8-11-14(4)20-21(7,26-20)16(6)17(9-2)19(23)18-13-25-22(24,10-3)12-15(18)5/h8,11,14-18,20,24H,9-10,12-13H2,1-7H3
InChIKeyBECPSESHTZCCNE-UHFFFAOYSA-N
MW366.54 g/mol
LogP4.36
Rot. Bonds8

About 2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one

2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one (PubChem CID 76573152) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one
PubChem CID76573152
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one
SMILESCC=CC(C)C1OC1(C)C(C)C(CC)C(=O)C1COC(O)(CC)CC1C
InChIInChI=1S/C22H38O4/c1-8-11-14(4)20-21(7,26-20)16(6)17(9-2)19(23)18-13-25-22(24,10-3)12-15(18)5/h8,11,14-18,20,24H,9-10,12-13H2,1-7H3
InChIKeyBECPSESHTZCCNE-UHFFFAOYSA-N
XLogP4.36
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one 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 2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one?
The IUPAC name of 2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one (CID 76573152) is 2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one.
What is the SMILES notation for 2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one?
The canonical SMILES for 2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one is CC=CC(C)C1OC1(C)C(C)C(CC)C(=O)C1COC(O)(CC)CC1C.
What is the InChIKey of 2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one?
The InChIKey is BECPSESHTZCCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-8-11-14(4)20-21(7,26-20)16(6)17(9-2)19(23)18-13-25-22(24,10-3)12-15(18)5/h8,11,14-18,20,24H,9-10,12-13H2,1-7H3.
What are the key properties of 2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one?
2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one has a molecular weight of 366.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(6-ethyl-6-hydroxy-4-methyloxan-3-yl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)butan-1-one is sourced from PubChem (CID 76573152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).