2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]furan-3-one

C16H26O2 — CID 142016297

IUPAC2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]furan-3-one
SMILESCCCC(C)CC/C=C(\C)C1=CC(=O)C(C)(C)O1
InChIInChI=1S/C16H26O2/c1-6-8-12(2)9-7-10-13(3)14-11-15(17)16(4,5)18-14/h10-12H,6-9H2,1-5H3/b13-10+
InChIKeyCZWQIBJXYQUIDA-JLHYYAGUSA-N
MW250.38 g/mol
LogP4.41
Rot. Bonds6

About 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]furan-3-one

2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]furan-3-one (PubChem CID 142016297) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]furan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]furan-3-one
PubChem CID142016297
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]furan-3-one
SMILESCCCC(C)CC/C=C(\C)C1=CC(=O)C(C)(C)O1
InChIInChI=1S/C16H26O2/c1-6-8-12(2)9-7-10-13(3)14-11-15(17)16(4,5)18-14/h10-12H,6-9H2,1-5H3/b13-10+
InChIKeyCZWQIBJXYQUIDA-JLHYYAGUSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Jatrophon
CID 5281373
Jatrophone
CID 6325446
(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one
CID 44575740
(1R,3R,6E,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione
CID 14733218
5-[(2E,4Z)-5-cyclohexylpenta-2,4-dien-2-yl]-2,2-dimethylfuran-3-one
CID 15098295
(1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
CID 71739451
(1R,3R,6Z,9E)-3,7,11,11,14-pentamethyl-8-methylidene-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
CID 71740942
3,7,11,11,14-Pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione
CID 97596
(1R,3R)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione
CID 281991
(2R)-2,4-dimethyl-5-[(E,4S,6S,8S)-4,6,8-trimethylundec-2-en-2-yl]furan-3-one
CID 162879110
(1R,3R,9E)-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione
CID 134828043
Jatropha principle
CID 5880662

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]furan-3-one?
The IUPAC name of 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]furan-3-one (CID 142016297) is 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]furan-3-one.
What is the SMILES notation for 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]furan-3-one?
The canonical SMILES for 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]furan-3-one is CCCC(C)CC/C=C(\C)C1=CC(=O)C(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]furan-3-one?
The InChIKey is CZWQIBJXYQUIDA-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H26O2/c1-6-8-12(2)9-7-10-13(3)14-11-15(17)16(4,5)18-14/h10-12H,6-9H2,1-5H3/b13-10+.
What are the key properties of 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]furan-3-one?
2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]furan-3-one has a molecular weight of 250.38 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(E)-6-methylnon-2-en-2-yl]furan-3-one is sourced from PubChem (CID 142016297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).