3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one

C22H34O4 — CID 25009281

IUPAC3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one
SMILESCOCOC1=C(C)C(=O)OC1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-21(25-15-24-6)19(5)22(23)26-20/h9,11,13,20H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+
InChIKeyGJWHDYGHCUPFQS-OUBUNXTGSA-N
MW362.51 g/mol
LogP5.62
Rot. Bonds11

About 3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one

3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one (PubChem CID 25009281) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one
PubChem CID25009281
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one
SMILESCOCOC1=C(C)C(=O)OC1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-21(25-15-24-6)19(5)22(23)26-20/h9,11,13,20H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+
InChIKeyGJWHDYGHCUPFQS-OUBUNXTGSA-N
XLogP5.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one?
The IUPAC name of 3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one (CID 25009281) is 3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one.
What is the SMILES notation for 3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one?
The canonical SMILES for 3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one is COCOC1=C(C)C(=O)OC1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one?
The InChIKey is GJWHDYGHCUPFQS-OUBUNXTGSA-N. The full InChI is InChI=1S/C22H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-21(25-15-24-6)19(5)22(23)26-20/h9,11,13,20H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+.
What are the key properties of 3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one?
3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one has a molecular weight of 362.51 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethoxy)-4-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-furan-5-one is sourced from PubChem (CID 25009281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).