3-methyl-4-[(1E,3E)-octa-1,3-dienyl]-2H-furan-5-one

C13H18O2 — CID 86301942

IUPAC3-methyl-4-[(1E,3E)-octa-1,3-dienyl]-2H-furan-5-one
SMILESCCCC/C=C/C=C/C1=C(C)COC1=O
InChIInChI=1S/C13H18O2/c1-3-4-5-6-7-8-9-12-11(2)10-15-13(12)14/h6-9H,3-5,10H2,1-2H3/b7-6+,9-8+
InChIKeyJCFFPAYIXUWPPS-BLHCBFLLSA-N
MW206.28 g/mol
LogP3.16
Rot. Bonds5

About 3-methyl-4-[(1E,3E)-octa-1,3-dienyl]-2H-furan-5-one

3-methyl-4-[(1E,3E)-octa-1,3-dienyl]-2H-furan-5-one (PubChem CID 86301942) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-methyl-4-[(1E,3E)-octa-1,3-dienyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-methyl-4-[(1E,3E)-octa-1,3-dienyl]-2H-furan-5-one
PubChem CID86301942
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-methyl-4-[(1E,3E)-octa-1,3-dienyl]-2H-furan-5-one
SMILESCCCC/C=C/C=C/C1=C(C)COC1=O
InChIInChI=1S/C13H18O2/c1-3-4-5-6-7-8-9-12-11(2)10-15-13(12)14/h6-9H,3-5,10H2,1-2H3/b7-6+,9-8+
InChIKeyJCFFPAYIXUWPPS-BLHCBFLLSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,4-decadienoate, (2E,4Z)-
CID 5281162
Geranyl tiglate
CID 5367785
Hexenyl tiglate, (3Z)-
CID 15461361
Neryl propionate
CID 5365982
Geranyl propionate
CID 5355853
2,4-Decadienoic acid, ethyl ester, (2E,4E)-
CID 5371455
Propyl 2,4-decadienoate, (2E,4E)-
CID 5362592
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
Propyl deca-2,4-dienoate
CID 119922
Propyl (2E,4Z)-2,4-decadienoate
CID 6438200
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1E,3E)-octa-1,3-dienyl]-2H-furan-5-one?
The IUPAC name of 3-methyl-4-[(1E,3E)-octa-1,3-dienyl]-2H-furan-5-one (CID 86301942) is 3-methyl-4-[(1E,3E)-octa-1,3-dienyl]-2H-furan-5-one.
What is the SMILES notation for 3-methyl-4-[(1E,3E)-octa-1,3-dienyl]-2H-furan-5-one?
The canonical SMILES for 3-methyl-4-[(1E,3E)-octa-1,3-dienyl]-2H-furan-5-one is CCCC/C=C/C=C/C1=C(C)COC1=O.
What is the InChIKey of 3-methyl-4-[(1E,3E)-octa-1,3-dienyl]-2H-furan-5-one?
The InChIKey is JCFFPAYIXUWPPS-BLHCBFLLSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-4-5-6-7-8-9-12-11(2)10-15-13(12)14/h6-9H,3-5,10H2,1-2H3/b7-6+,9-8+.
What are the key properties of 3-methyl-4-[(1E,3E)-octa-1,3-dienyl]-2H-furan-5-one?
3-methyl-4-[(1E,3E)-octa-1,3-dienyl]-2H-furan-5-one has a molecular weight of 206.28 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1E,3E)-octa-1,3-dienyl]-2H-furan-5-one is sourced from PubChem (CID 86301942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).