5-methyloctane-2,3-dione

C9H16O2 — CID 20560355

IUPAC5-methyloctane-2,3-dione
SMILESCCCC(C)CC(=O)C(C)=O
InChIInChI=1S/C9H16O2/c1-4-5-7(2)6-9(11)8(3)10/h7H,4-6H2,1-3H3
InChIKeyQEAIKCJSMDKTMW-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.97
Rot. Bonds5

About 5-methyloctane-2,3-dione

5-methyloctane-2,3-dione (PubChem CID 20560355) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 5-methyloctane-2,3-dione.

Molecular Properties

Compound Name5-methyloctane-2,3-dione
PubChem CID20560355
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name5-methyloctane-2,3-dione
SMILESCCCC(C)CC(=O)C(C)=O
InChIInChI=1S/C9H16O2/c1-4-5-7(2)6-9(11)8(3)10/h7H,4-6H2,1-3H3
InChIKeyQEAIKCJSMDKTMW-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethane;4-methylheptan-2-one
CID 142986053
3-methylhexanoate
CID 22322574
(6R)-6-methylnonane-2,4-dione
CID 98210989
(3R)-N,N,3-trimethylhexanamide
CID 170848594
1,1-difluoro-4-methylheptan-2-one
CID 112574315
5-methyl-3-propan-2-yloct-2-ene
CID 123290549
(3R,5R)-3,5-dimethyloctanoate;rubidium(1+)
CID 59788976
5-methyl-2-(methylamino)octan-3-one
CID 116564979
(E)-3,5-dimethyloct-2-enal
CID 87292171
3-ethyl-3-hydroxy-6-methylnonan-4-one
CID 103447100
3-methyl-N-propylhexanamide
CID 143315126
4-methylheptane
CID 11512

Frequently Asked Questions

What is the IUPAC name of 5-methyloctane-2,3-dione?
The IUPAC name of 5-methyloctane-2,3-dione (CID 20560355) is 5-methyloctane-2,3-dione.
What is the SMILES notation for 5-methyloctane-2,3-dione?
The canonical SMILES for 5-methyloctane-2,3-dione is CCCC(C)CC(=O)C(C)=O.
What is the InChIKey of 5-methyloctane-2,3-dione?
The InChIKey is QEAIKCJSMDKTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-7(2)6-9(11)8(3)10/h7H,4-6H2,1-3H3.
What are the key properties of 5-methyloctane-2,3-dione?
5-methyloctane-2,3-dione has a molecular weight of 156.22 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyloctane-2,3-dione is sourced from PubChem (CID 20560355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).