(1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one

C16H26O2 — CID 101038826

IUPAC(1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)/C=C1\C=C(C(C)(C)C)OC1(C)C
InChIInChI=1S/C16H26O2/c1-14(2,3)12(17)9-11-10-13(15(4,5)6)18-16(11,7)8/h9-10H,1-8H3/b11-9+
InChIKeyNXEQYXJAQYYTIY-PKNBQFBNSA-N
MW250.38 g/mol
LogP4.27
Rot. Bonds1

About (1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one

(1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one (PubChem CID 101038826) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name(1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one
PubChem CID101038826
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)/C=C1\C=C(C(C)(C)C)OC1(C)C
InChIInChI=1S/C16H26O2/c1-14(2,3)12(17)9-11-10-13(15(4,5)6)18-16(11,7)8/h9-10H,1-8H3/b11-9+
InChIKeyNXEQYXJAQYYTIY-PKNBQFBNSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one
CID 44575740
2,2-Dimethyl-5-(prop-1-en-2-yl)furan-3(2H)-one
CID 327179
5-[(E)-but-2-en-2-yl]-2,2-dimethylfuran-3-one
CID 11062763
1,3-Bis(4,5,5-trimethyl-2-methylidene-2,5-dihydrofuran-3-yl)but-2-en-1-one
CID 129754208
2,4-bis[(Z)-(4,6-ditert-butylpyran-2-ylidene)methyl]-5-oxocyclopenta-1,3-diene-1,3-diolate
CID 57988002
2,2-dimethyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one
CID 60020479
2,2-Dimethyl-5-(6-methylnona-2,6-dien-2-yl)furan-3-one
CID 72624061
(4Z)-5-methoxy-2,2,6-trimethylhepta-4,6-dien-3-one
CID 89069306
6,6-Dimethyl-4-[(2-methylpropan-2-yl)oxy]cyclohexa-2,4-dien-1-one
CID 91451449
4-Ethylidene-1-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)hepta-1,5-dien-3-one
CID 123771435
2-ethyl-2-methyl-5-[(2E,6E)-6-methylnona-2,6-dien-2-yl]furan-3-one
CID 142270232
(3E)-3-[(2,2,4-trimethyl-3H-furan-5-yl)methylidene]pent-4-en-2-one
CID 142413905

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one?
The IUPAC name of (1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one (CID 101038826) is (1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one.
What is the SMILES notation for (1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one?
The canonical SMILES for (1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)/C=C1\C=C(C(C)(C)C)OC1(C)C.
What is the InChIKey of (1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one?
The InChIKey is NXEQYXJAQYYTIY-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H26O2/c1-14(2,3)12(17)9-11-10-13(15(4,5)6)18-16(11,7)8/h9-10H,1-8H3/b11-9+.
What are the key properties of (1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one?
(1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one has a molecular weight of 250.38 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(5-tert-butyl-2,2-dimethylfuran-3-ylidene)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 101038826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).