3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one

C15H20O2 — CID 86067925

IUPAC3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one
SMILESC=C=C(C)C(=O)CCC(C)(C)c1ccc(C)o1
InChIInChI=1S/C15H20O2/c1-6-11(2)13(16)9-10-15(4,5)14-8-7-12(3)17-14/h7-8H,1,9-10H2,2-5H3
InChIKeyQUNZBRUTIKTQDY-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.95
Rot. Bonds5

About 3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one

3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one (PubChem CID 86067925) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one.

Molecular Properties

Compound Name3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one
PubChem CID86067925
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one
SMILESC=C=C(C)C(=O)CCC(C)(C)c1ccc(C)o1
InChIInChI=1S/C15H20O2/c1-6-11(2)13(16)9-10-15(4,5)14-8-7-12(3)17-14/h7-8H,1,9-10H2,2-5H3
InChIKeyQUNZBRUTIKTQDY-UHFFFAOYSA-N
XLogP3.95
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one with MolForge

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Related Compounds

4-methyl-4-(5-methylfuran-2-yl)pentanoic acid
CID 14357302
methyl 4-methyl-4-(5-methylfuran-2-yl)pentanoate
CID 14357301
tert-butyl 2-[[3-methyl-3-(5-methylfuran-2-yl)butyl]amino]acetate
CID 143958785
4-(methylamino)-N-[2-methyl-2-(5-methylfuran-2-yl)propyl]butanamide
CID 115155862
2-methyl-1-N-[2-methyl-2-(5-methylfuran-2-yl)propyl]propane-1,2-diamine
CID 115136377
ethyl 2-[[2-methyl-2-(5-methylfuran-2-yl)propyl]amino]acetate
CID 115257618
2-[[2-methyl-2-(5-methylfuran-2-yl)propyl]amino]acetonitrile
CID 115131576
2-methyl-2-[[2-methyl-2-(5-methylfuran-2-yl)propyl]amino]propan-1-ol
CID 115133777
N-methyl-2-(5-methylfuran-2-yl)propan-2-amine
CID 83681997
(4R)-4-(5-methylfuran-2-yl)pentane-1,4-diol
CID 124706814
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide
CID 126814841
(2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
CID 2314279

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one?
The IUPAC name of 3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one (CID 86067925) is 3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one.
What is the SMILES notation for 3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one?
The canonical SMILES for 3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one is C=C=C(C)C(=O)CCC(C)(C)c1ccc(C)o1.
What is the InChIKey of 3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one?
The InChIKey is QUNZBRUTIKTQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-6-11(2)13(16)9-10-15(4,5)14-8-7-12(3)17-14/h7-8H,1,9-10H2,2-5H3.
What are the key properties of 3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one?
3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one has a molecular weight of 232.32 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-7-(5-methylfuran-2-yl)octa-1,2-dien-4-one is sourced from PubChem (CID 86067925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).