[3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate

C20H34O4 — CID 67952221

IUPAC[3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate
SMILESCC(C)C/C=C\CC(C)C(=O)OC(CC(C)C)C1CC(C)C(=O)O1
InChIInChI=1S/C20H34O4/c1-13(2)9-7-8-10-15(5)19(21)23-17(11-14(3)4)18-12-16(6)20(22)24-18/h7-8,13-18H,9-12H2,1-6H3/b8-7-
InChIKeyVRNLLVUUFOXLRS-FPLPWBNLSA-N
MW338.49 g/mol
LogP4.52
Rot. Bonds9

About [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate

[3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate (PubChem CID 67952221) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate.

Molecular Properties

Compound Name[3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate
PubChem CID67952221
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name[3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate
SMILESCC(C)C/C=C\CC(C)C(=O)OC(CC(C)C)C1CC(C)C(=O)O1
InChIInChI=1S/C20H34O4/c1-13(2)9-7-8-10-15(5)19(21)23-17(11-14(3)4)18-12-16(6)20(22)24-18/h7-8,13-18H,9-12H2,1-6H3/b8-7-
InChIKeyVRNLLVUUFOXLRS-FPLPWBNLSA-N
XLogP4.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate 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 [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate?
The IUPAC name of [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate (CID 67952221) is [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate.
What is the SMILES notation for [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate?
The canonical SMILES for [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate is CC(C)C/C=C\CC(C)C(=O)OC(CC(C)C)C1CC(C)C(=O)O1.
What is the InChIKey of [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate?
The InChIKey is VRNLLVUUFOXLRS-FPLPWBNLSA-N. The full InChI is InChI=1S/C20H34O4/c1-13(2)9-7-8-10-15(5)19(21)23-17(11-14(3)4)18-12-16(6)20(22)24-18/h7-8,13-18H,9-12H2,1-6H3/b8-7-.
What are the key properties of [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate?
[3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate has a molecular weight of 338.49 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(4-methyl-5-oxooxolan-2-yl)butyl] (Z)-2,7-dimethyloct-4-enoate is sourced from PubChem (CID 67952221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).