[4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] acetate

C22H34O4 — CID 71081324

IUPAC[4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] acetate
SMILESCC(=O)OC1C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC(=O)C1C
InChIInChI=1S/C22H34O4/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-20-21(25-19(6)23)18(5)22(24)26-20/h9,11,13,18,20-21H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
InChIKeyFXCLOLKYXXJCBE-IUBLYSDUSA-N
MW362.51 g/mol
LogP5.29
Rot. Bonds9

About [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] acetate

[4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] acetate (PubChem CID 71081324) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] acetate
PubChem CID71081324
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] acetate
SMILESCC(=O)OC1C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC(=O)C1C
InChIInChI=1S/C22H34O4/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-20-21(25-19(6)23)18(5)22(24)26-20/h9,11,13,18,20-21H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
InChIKeyFXCLOLKYXXJCBE-IUBLYSDUSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] 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 [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] acetate?
The IUPAC name of [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] acetate (CID 71081324) is [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] acetate.
What is the SMILES notation for [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] acetate?
The canonical SMILES for [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] acetate is CC(=O)OC1C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)OC(=O)C1C.
What is the InChIKey of [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] acetate?
The InChIKey is FXCLOLKYXXJCBE-IUBLYSDUSA-N. The full InChI is InChI=1S/C22H34O4/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-20-21(25-19(6)23)18(5)22(24)26-20/h9,11,13,18,20-21H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+.
What are the key properties of [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] acetate?
[4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxolan-3-yl] acetate is sourced from PubChem (CID 71081324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).