2,5,6-trimethylhept-1-en-4-one

C10H18O — CID 115780430

IUPAC2,5,6-trimethylhept-1-en-4-one
SMILESC=C(C)CC(=O)C(C)C(C)C
InChIInChI=1S/C10H18O/c1-7(2)6-10(11)9(5)8(3)4/h8-9H,1,6H2,2-5H3
InChIKeyIGFLWMXVBAYKKH-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.81
Rot. Bonds4

About 2,5,6-trimethylhept-1-en-4-one

2,5,6-trimethylhept-1-en-4-one (PubChem CID 115780430) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 2,5,6-trimethylhept-1-en-4-one.

Molecular Properties

Compound Name2,5,6-trimethylhept-1-en-4-one
PubChem CID115780430
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name2,5,6-trimethylhept-1-en-4-one
SMILESC=C(C)CC(=O)C(C)C(C)C
InChIInChI=1S/C10H18O/c1-7(2)6-10(11)9(5)8(3)4/h8-9H,1,6H2,2-5H3
InChIKeyIGFLWMXVBAYKKH-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-3-oxohexanamide
CID 87390570
2,5-dimethyloct-1-en-4-one
CID 115780450
5-amino-2,6,6-trimethylhept-1-en-4-one
CID 116611540
2-ethoxy-5-methylhex-5-en-3-one
CID 79178457
1-(ethylamino)-2,5-dimethylhex-5-en-3-one
CID 116565362
propan-2-yl (4R)-4,5-dimethyl-3-oxohexanoate
CID 58957795
5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid
CID 90749497
ethyl (4S)-4,5-dimethyl-3-oxohexanoate
CID 118282267
(3R,6S)-3,6,7-trimethyloctane-2,5-dione
CID 144941918
3-methyl-N-propan-2-ylbut-3-enamide
CID 59532905
2-(azetidin-3-yl)-5-methylhex-5-en-3-one
CID 116680633
(3R)-2,3-dimethylheptan-4-one
CID 121285503

Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethylhept-1-en-4-one?
The IUPAC name of 2,5,6-trimethylhept-1-en-4-one (CID 115780430) is 2,5,6-trimethylhept-1-en-4-one.
What is the SMILES notation for 2,5,6-trimethylhept-1-en-4-one?
The canonical SMILES for 2,5,6-trimethylhept-1-en-4-one is C=C(C)CC(=O)C(C)C(C)C.
What is the InChIKey of 2,5,6-trimethylhept-1-en-4-one?
The InChIKey is IGFLWMXVBAYKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-7(2)6-10(11)9(5)8(3)4/h8-9H,1,6H2,2-5H3.
What are the key properties of 2,5,6-trimethylhept-1-en-4-one?
2,5,6-trimethylhept-1-en-4-one has a molecular weight of 154.25 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethylhept-1-en-4-one is sourced from PubChem (CID 115780430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).