1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone

C13H20O2 — CID 14912356

IUPAC1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone
SMILESCC(=O)C1=C(C)OC(C=C(C)C)C1(C)C
InChIInChI=1S/C13H20O2/c1-8(2)7-11-13(5,6)12(9(3)14)10(4)15-11/h7,11H,1-6H3
InChIKeyTYPIZNCGBYHNIQ-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds2

About 1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone

1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone (PubChem CID 14912356) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone.

Molecular Properties

Compound Name1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone
PubChem CID14912356
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone
SMILESCC(=O)C1=C(C)OC(C=C(C)C)C1(C)C
InChIInChI=1S/C13H20O2/c1-8(2)7-11-13(5,6)12(9(3)14)10(4)15-11/h7,11H,1-6H3
InChIKeyTYPIZNCGBYHNIQ-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-diethyl-2-hydroxy-5-methyl-2H-furan-4-yl)ethanone
CID 134102308
1-[(5R)-2,4,4-trimethyl-5-(2-methylprop-1-enyl)cyclopenten-1-yl]ethanone
CID 102030832
trans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 18600063
4-acetyl-2-hydroxy-2,5-dimethylfuran-3-one
CID 102025742
trans-(3S,4R)-4-chloro-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclobutan-1-one
CID 18609647
1-[(2R,3S)-2,3,5-trimethyl-2,3-dihydrofuran-4-yl]ethanone
CID 130765246
1,3,3-trimethyl-4-(2-methylprop-1-enyl)cyclobutene
CID 121218572
1-[5-methyl-2-[(Z)-prop-1-enyl]-1,3-dioxol-4-yl]ethanone
CID 134985667
(E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one
CID 23338039
(4R,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
CID 14376453
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
methyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate
CID 10398877

Frequently Asked Questions

What is the IUPAC name of 1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone?
The IUPAC name of 1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone (CID 14912356) is 1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone.
What is the SMILES notation for 1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone?
The canonical SMILES for 1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone is CC(=O)C1=C(C)OC(C=C(C)C)C1(C)C.
What is the InChIKey of 1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone?
The InChIKey is TYPIZNCGBYHNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8(2)7-11-13(5,6)12(9(3)14)10(4)15-11/h7,11H,1-6H3.
What are the key properties of 1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone?
1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone has a molecular weight of 208.30 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-yl]ethanone is sourced from PubChem (CID 14912356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).