(E)-2,6,8-trimethylnon-5-en-4-one

C12H22O — CID 88791273

IUPAC(E)-2,6,8-trimethylnon-5-en-4-one
SMILESC/C(=C\C(=O)CC(C)C)CC(C)C
InChIInChI=1S/C12H22O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h8-10H,6-7H2,1-5H3/b11-8+
InChIKeyLQDBBNKHEUWCGE-DHZHZOJOSA-N
MW182.31 g/mol
LogP3.59
Rot. Bonds5

About (E)-2,6,8-trimethylnon-5-en-4-one

(E)-2,6,8-trimethylnon-5-en-4-one (PubChem CID 88791273) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (E)-2,6,8-trimethylnon-5-en-4-one.

Molecular Properties

Compound Name(E)-2,6,8-trimethylnon-5-en-4-one
PubChem CID88791273
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(E)-2,6,8-trimethylnon-5-en-4-one
SMILESC/C(=C\C(=O)CC(C)C)CC(C)C
InChIInChI=1S/C12H22O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h8-10H,6-7H2,1-5H3/b11-8+
InChIKeyLQDBBNKHEUWCGE-DHZHZOJOSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 10281
Geranylacetone
CID 1549778
Germacrone
CID 6436348
Nerylacetone
CID 1713001
6,10-Dimethylundeca-5,9-Dien-2-One
CID 19633
3-Methyl-5-propylcyclohex-2-en-1-one
CID 3782139
7-Methyl-3-octen-2-one, (3E)-
CID 5363231
5-Methyl-2-hepten-4-one
CID 5362588
Farnesyl acetone
CID 1711945
4,8-Dimethyl-3,7-nonadien-2-one
CID 6536892
5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-
CID 61206
6-Octen-3-one, 4,7-dimethyl-
CID 102844

Frequently Asked Questions

What is the IUPAC name of (E)-2,6,8-trimethylnon-5-en-4-one?
The IUPAC name of (E)-2,6,8-trimethylnon-5-en-4-one (CID 88791273) is (E)-2,6,8-trimethylnon-5-en-4-one.
What is the SMILES notation for (E)-2,6,8-trimethylnon-5-en-4-one?
The canonical SMILES for (E)-2,6,8-trimethylnon-5-en-4-one is C/C(=C\C(=O)CC(C)C)CC(C)C.
What is the InChIKey of (E)-2,6,8-trimethylnon-5-en-4-one?
The InChIKey is LQDBBNKHEUWCGE-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H22O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h8-10H,6-7H2,1-5H3/b11-8+.
What are the key properties of (E)-2,6,8-trimethylnon-5-en-4-one?
(E)-2,6,8-trimethylnon-5-en-4-one has a molecular weight of 182.31 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,6,8-trimethylnon-5-en-4-one is sourced from PubChem (CID 88791273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).