2,5-dimethyloct-1-en-4-one

C10H18O — CID 115780450

IUPAC2,5-dimethyloct-1-en-4-one
SMILESC=C(C)CC(=O)C(C)CCC
InChIInChI=1S/C10H18O/c1-5-6-9(4)10(11)7-8(2)3/h9H,2,5-7H2,1,3-4H3
InChIKeyDAQKVKNFCDIRRK-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.96
Rot. Bonds5

About 2,5-dimethyloct-1-en-4-one

2,5-dimethyloct-1-en-4-one (PubChem CID 115780450) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 2,5-dimethyloct-1-en-4-one.

Molecular Properties

Compound Name2,5-dimethyloct-1-en-4-one
PubChem CID115780450
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name2,5-dimethyloct-1-en-4-one
SMILESC=C(C)CC(=O)C(C)CCC
InChIInChI=1S/C10H18O/c1-5-6-9(4)10(11)7-8(2)3/h9H,2,5-7H2,1,3-4H3
InChIKeyDAQKVKNFCDIRRK-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.96
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

1-(ethylamino)-2,5-dimethylhex-5-en-3-one
CID 116565362
(4R)-4-methylheptan-3-one
CID 12696684
5-(aminomethyl)-2-methyloct-1-en-4-one
CID 116574621
2,5-dimethyloctan-4-one
CID 88817499
2,5,6-trimethylhept-1-en-4-one
CID 115780430
1-(ethylamino)-3-methylhexan-2-one
CID 107889963
(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
CID 162100012
2-methyl-N-propan-2-ylpentanamide
CID 4628268
1-hydroxy-4-methylheptan-3-one
CID 87401678
2-ethoxy-5-methylhex-5-en-3-one
CID 79178457
7-methyldecane-2,6-dione
CID 14545114
(6S)-4,6-dimethylnonan-5-one
CID 177467625

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyloct-1-en-4-one?
The IUPAC name of 2,5-dimethyloct-1-en-4-one (CID 115780450) is 2,5-dimethyloct-1-en-4-one.
What is the SMILES notation for 2,5-dimethyloct-1-en-4-one?
The canonical SMILES for 2,5-dimethyloct-1-en-4-one is C=C(C)CC(=O)C(C)CCC.
What is the InChIKey of 2,5-dimethyloct-1-en-4-one?
The InChIKey is DAQKVKNFCDIRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-5-6-9(4)10(11)7-8(2)3/h9H,2,5-7H2,1,3-4H3.
What are the key properties of 2,5-dimethyloct-1-en-4-one?
2,5-dimethyloct-1-en-4-one has a molecular weight of 154.25 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyloct-1-en-4-one is sourced from PubChem (CID 115780450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).