(E)-2,2,4-trimethylnon-4-en-3-one

C12H22O — CID 24828917

IUPAC(E)-2,2,4-trimethylnon-4-en-3-one
SMILESCCCC/C=C(\C)C(=O)C(C)(C)C
InChIInChI=1S/C12H22O/c1-6-7-8-9-10(2)11(13)12(3,4)5/h9H,6-8H2,1-5H3/b10-9+
InChIKeyKZHCNISCWCVWSN-MDZDMXLPSA-N
MW182.31 g/mol
LogP3.74
Rot. Bonds4

About (E)-2,2,4-trimethylnon-4-en-3-one

(E)-2,2,4-trimethylnon-4-en-3-one (PubChem CID 24828917) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (E)-2,2,4-trimethylnon-4-en-3-one.

Molecular Properties

Compound Name(E)-2,2,4-trimethylnon-4-en-3-one
PubChem CID24828917
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(E)-2,2,4-trimethylnon-4-en-3-one
SMILESCCCC/C=C(\C)C(=O)C(C)(C)C
InChIInChI=1S/C12H22O/c1-6-7-8-9-10(2)11(13)12(3,4)5/h9H,6-8H2,1-5H3/b10-9+
InChIKeyKZHCNISCWCVWSN-MDZDMXLPSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride
CID 172860299
2-methylhept-2-enamide;hydrate
CID 172812574
(Z)-3-methylnon-3-en-2-one
CID 98567788
methyl (E)-2-methylhept-2-enoate
CID 13122847
2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate
CID 173081152
4,5-dimethyldeca-3,5-diene
CID 76540100
N'-butyl-2-methylhept-2-enehydrazide
CID 141470562
CID 177343190
CID 177343190
phosphanyl 2-methylhept-2-enoate
CID 174654525
buta-1,3-diene;(E)-2-methylhept-2-enoic acid
CID 87527009
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662

Frequently Asked Questions

What is the IUPAC name of (E)-2,2,4-trimethylnon-4-en-3-one?
The IUPAC name of (E)-2,2,4-trimethylnon-4-en-3-one (CID 24828917) is (E)-2,2,4-trimethylnon-4-en-3-one.
What is the SMILES notation for (E)-2,2,4-trimethylnon-4-en-3-one?
The canonical SMILES for (E)-2,2,4-trimethylnon-4-en-3-one is CCCC/C=C(\C)C(=O)C(C)(C)C.
What is the InChIKey of (E)-2,2,4-trimethylnon-4-en-3-one?
The InChIKey is KZHCNISCWCVWSN-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H22O/c1-6-7-8-9-10(2)11(13)12(3,4)5/h9H,6-8H2,1-5H3/b10-9+.
What are the key properties of (E)-2,2,4-trimethylnon-4-en-3-one?
(E)-2,2,4-trimethylnon-4-en-3-one has a molecular weight of 182.31 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,4-trimethylnon-4-en-3-one is sourced from PubChem (CID 24828917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).