4,5,5-trimethyl-3-(3-methyl-2-methylidenebutyl)furan-2-one

C13H20O2 — CID 536585

IUPAC4,5,5-trimethyl-3-(3-methyl-2-methylidenebutyl)furan-2-one
SMILESC=C(CC1=C(C)C(C)(C)OC1=O)C(C)C
InChIInChI=1S/C13H20O2/c1-8(2)9(3)7-11-10(4)13(5,6)15-12(11)14/h8H,3,7H2,1-2,4-6H3
InChIKeyQLGACDJHDZHSAF-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds3

About 4,5,5-trimethyl-3-(3-methyl-2-methylidenebutyl)furan-2-one

4,5,5-trimethyl-3-(3-methyl-2-methylidenebutyl)furan-2-one (PubChem CID 536585) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4,5,5-trimethyl-3-(3-methyl-2-methylidenebutyl)furan-2-one.

Molecular Properties

Compound Name4,5,5-trimethyl-3-(3-methyl-2-methylidenebutyl)furan-2-one
PubChem CID536585
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4,5,5-trimethyl-3-(3-methyl-2-methylidenebutyl)furan-2-one
SMILESC=C(CC1=C(C)C(C)(C)OC1=O)C(C)C
InChIInChI=1S/C13H20O2/c1-8(2)9(3)7-11-10(4)13(5,6)15-12(11)14/h8H,3,7H2,1-2,4-6H3
InChIKeyQLGACDJHDZHSAF-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

(5S,S)-5-methyl-3-(2-methylbutyl)furan-2(5H)-one
CID 16090237
4-Methyl-3-(3-oxo-L-butyl)-2-penten-4-olide
CID 86168062
(2R)-2-methyl-4-(3-methylbutyl)-2H-furan-5-one
CID 163043046
2(3H)-Furanone, dihydro-5-(1-methylethyl)-3-(1-methylethylidene)-
CID 188459
3-Butyl-5,5-dimethylfuran-2-one
CID 10535113
3,4-Dibutylfuran-2,5-dione
CID 14647746
Geranyl isoheptanoate
CID 5352487
Methyl 5-methylcyclopentene-1-carboxylate
CID 11194382
methyl (4S)-4-methylcyclopentene-1-carboxylate
CID 14705470
Ethyl 5-(3-methylbut-2-enyl)cyclopentene-1-carboxylate
CID 122546094
1-Cyclopentene-1-carboxylic acid, 3-methyl-, 1,1-dimethylethyl ester
CID 11275400
tert-butyl 5-methyl-2-methylidene-3-propyl-3H-furan-4-carboxylate
CID 12424583

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-3-(3-methyl-2-methylidenebutyl)furan-2-one?
The IUPAC name of 4,5,5-trimethyl-3-(3-methyl-2-methylidenebutyl)furan-2-one (CID 536585) is 4,5,5-trimethyl-3-(3-methyl-2-methylidenebutyl)furan-2-one.
What is the SMILES notation for 4,5,5-trimethyl-3-(3-methyl-2-methylidenebutyl)furan-2-one?
The canonical SMILES for 4,5,5-trimethyl-3-(3-methyl-2-methylidenebutyl)furan-2-one is C=C(CC1=C(C)C(C)(C)OC1=O)C(C)C.
What is the InChIKey of 4,5,5-trimethyl-3-(3-methyl-2-methylidenebutyl)furan-2-one?
The InChIKey is QLGACDJHDZHSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8(2)9(3)7-11-10(4)13(5,6)15-12(11)14/h8H,3,7H2,1-2,4-6H3.
What are the key properties of 4,5,5-trimethyl-3-(3-methyl-2-methylidenebutyl)furan-2-one?
4,5,5-trimethyl-3-(3-methyl-2-methylidenebutyl)furan-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-3-(3-methyl-2-methylidenebutyl)furan-2-one is sourced from PubChem (CID 536585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).