3-methyl-4-[(E)-oct-1-enyl]-2H-furan-5-one

C13H20O2 — CID 86301943

IUPAC3-methyl-4-[(E)-oct-1-enyl]-2H-furan-5-one
SMILESCCCCCC/C=C/C1=C(C)COC1=O
InChIInChI=1S/C13H20O2/c1-3-4-5-6-7-8-9-12-11(2)10-15-13(12)14/h8-9H,3-7,10H2,1-2H3/b9-8+
InChIKeyVIIYHYYBRVCDCS-CMDGGOBGSA-N
MW208.30 g/mol
LogP3.39
Rot. Bonds6

About 3-methyl-4-[(E)-oct-1-enyl]-2H-furan-5-one

3-methyl-4-[(E)-oct-1-enyl]-2H-furan-5-one (PubChem CID 86301943) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-methyl-4-[(E)-oct-1-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-methyl-4-[(E)-oct-1-enyl]-2H-furan-5-one
PubChem CID86301943
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-methyl-4-[(E)-oct-1-enyl]-2H-furan-5-one
SMILESCCCCCC/C=C/C1=C(C)COC1=O
InChIInChI=1S/C13H20O2/c1-3-4-5-6-7-8-9-12-11(2)10-15-13(12)14/h8-9H,3-7,10H2,1-2H3/b9-8+
InChIKeyVIIYHYYBRVCDCS-CMDGGOBGSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,4-decadienoate, (2E,4Z)-
CID 5281162
2,4-Decadienoic acid, ethyl ester, (2E,4E)-
CID 5371455
3-N-Butyl-4,5-Dihydrophthalide
CID 173843
Propyl 2,4-decadienoate, (2E,4E)-
CID 5362592
Propyl deca-2,4-dienoate
CID 119922
Propyl (2E,4Z)-2,4-decadienoate
CID 6438200
Appenolide A
CID 6436279
butyl (2E,4Z)-2,4-decadienoate
CID 6438203
ethyl (2E,4E)-undeca-2,4-dienoate
CID 5743469
(S,E)-3-(Dodeca-1,11-dien-1-yl)-5-methylfuran-2(5H)-one
CID 10879902
3-N-butyl-4,5-dihydrophthalide, (S)-
CID 3085257
Tricladolide D
CID 11708371

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(E)-oct-1-enyl]-2H-furan-5-one?
The IUPAC name of 3-methyl-4-[(E)-oct-1-enyl]-2H-furan-5-one (CID 86301943) is 3-methyl-4-[(E)-oct-1-enyl]-2H-furan-5-one.
What is the SMILES notation for 3-methyl-4-[(E)-oct-1-enyl]-2H-furan-5-one?
The canonical SMILES for 3-methyl-4-[(E)-oct-1-enyl]-2H-furan-5-one is CCCCCC/C=C/C1=C(C)COC1=O.
What is the InChIKey of 3-methyl-4-[(E)-oct-1-enyl]-2H-furan-5-one?
The InChIKey is VIIYHYYBRVCDCS-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-4-5-6-7-8-9-12-11(2)10-15-13(12)14/h8-9H,3-7,10H2,1-2H3/b9-8+.
What are the key properties of 3-methyl-4-[(E)-oct-1-enyl]-2H-furan-5-one?
3-methyl-4-[(E)-oct-1-enyl]-2H-furan-5-one has a molecular weight of 208.30 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(E)-oct-1-enyl]-2H-furan-5-one is sourced from PubChem (CID 86301943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).