2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one

C17H26O4 — CID 25009453

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one
SMILESCOCOC1=C(C)C(=O)OC1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H26O4/c1-12(2)7-6-8-13(3)9-10-15-16(20-11-19-5)14(4)17(18)21-15/h7,9,15H,6,8,10-11H2,1-5H3/b13-9+
InChIKeyPCMLEHTWZXQVFC-UKTHLTGXSA-N
MW294.39 g/mol
LogP3.89
Rot. Bonds8

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one (PubChem CID 25009453) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one
PubChem CID25009453
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one
SMILESCOCOC1=C(C)C(=O)OC1C/C=C(\C)CCC=C(C)C
InChIInChI=1S/C17H26O4/c1-12(2)7-6-8-13(3)9-10-15-16(20-11-19-5)14(4)17(18)21-15/h7,9,15H,6,8,10-11H2,1-5H3/b13-9+
InChIKeyPCMLEHTWZXQVFC-UKTHLTGXSA-N
XLogP3.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.89
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 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one (CID 25009453) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one is COCOC1=C(C)C(=O)OC1C/C=C(\C)CCC=C(C)C.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one?
The InChIKey is PCMLEHTWZXQVFC-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H26O4/c1-12(2)7-6-8-13(3)9-10-15-16(20-11-19-5)14(4)17(18)21-15/h7,9,15H,6,8,10-11H2,1-5H3/b13-9+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one has a molecular weight of 294.39 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(methoxymethoxy)-4-methyl-2H-furan-5-one is sourced from PubChem (CID 25009453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).