2,5-dimethyloctan-4-one

C10H20O — CID 88817499

IUPAC2,5-dimethyloctan-4-one
SMILESCCCC(C)C(=O)CC(C)C
InChIInChI=1S/C10H20O/c1-5-6-9(4)10(11)7-8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyMITIFNOXZNXYDY-UHFFFAOYSA-N
MW156.27 g/mol
LogP3.04
Rot. Bonds5

About 2,5-dimethyloctan-4-one

2,5-dimethyloctan-4-one (PubChem CID 88817499) has the molecular formula C10H20O and a molecular weight of 156.27 g/mol. Its IUPAC name is 2,5-dimethyloctan-4-one.

Molecular Properties

Compound Name2,5-dimethyloctan-4-one
PubChem CID88817499
Molecular FormulaC10H20O
Molecular Weight156.27 g/mol
Exact Mass156.15
IUPAC Name2,5-dimethyloctan-4-one
SMILESCCCC(C)C(=O)CC(C)C
InChIInChI=1S/C10H20O/c1-5-6-9(4)10(11)7-8(2)3/h8-9H,5-7H2,1-4H3
InChIKeyMITIFNOXZNXYDY-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4R)-4-methylheptan-3-one
CID 12696684
2,5-dimethylheptan-4-one
CID 12580686
4,7-dimethyl-5-oxooctanal
CID 57274522
(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
CID 162100012
1-hydroxy-4-methylheptan-3-one
CID 87401678
5-methoxy-2-methyloctan-4-one
CID 116708189
(6S)-4,6-dimethylnonan-5-one
CID 177467625
5-(cyclopropylmethyl)-2-methyloctan-4-one
CID 59143682
3-methylbutanoyl 2-methylpentaneperoxoate
CID 155389709
1-(ethylamino)-3-methylhexan-2-one
CID 107889963
2,5-dimethyloct-1-en-4-one
CID 115780450
CID 159174397
CID 159174397

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyloctan-4-one?
The IUPAC name of 2,5-dimethyloctan-4-one (CID 88817499) is 2,5-dimethyloctan-4-one.
What is the SMILES notation for 2,5-dimethyloctan-4-one?
The canonical SMILES for 2,5-dimethyloctan-4-one is CCCC(C)C(=O)CC(C)C.
What is the InChIKey of 2,5-dimethyloctan-4-one?
The InChIKey is MITIFNOXZNXYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O/c1-5-6-9(4)10(11)7-8(2)3/h8-9H,5-7H2,1-4H3.
What are the key properties of 2,5-dimethyloctan-4-one?
2,5-dimethyloctan-4-one has a molecular weight of 156.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyloctan-4-one is sourced from PubChem (CID 88817499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).