3,4-dimethyloctane-2,5-dione

C10H18O2 — CID 59801697

IUPAC3,4-dimethyloctane-2,5-dione
SMILESCCCC(=O)C(C)C(C)C(C)=O
InChIInChI=1S/C10H18O2/c1-5-6-10(12)8(3)7(2)9(4)11/h7-8H,5-6H2,1-4H3
InChIKeyVIGQKZSCQSRPFH-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.22
Rot. Bonds5

About 3,4-dimethyloctane-2,5-dione

3,4-dimethyloctane-2,5-dione (PubChem CID 59801697) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3,4-dimethyloctane-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyloctane-2,5-dione
PubChem CID59801697
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3,4-dimethyloctane-2,5-dione
SMILESCCCC(=O)C(C)C(C)C(C)=O
InChIInChI=1S/C10H18O2/c1-5-6-10(12)8(3)7(2)9(4)11/h7-8H,5-6H2,1-4H3
InChIKeyVIGQKZSCQSRPFH-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-2,3-dimethylheptan-4-one
CID 121285503
2,3-dimethylheptan-4-one
CID 19867142
3-hydroxyheptane-2,4-dione
CID 102113596
2-acetyl-3-oxohexanal
CID 56620849
(3R)-3-bromoheptan-4-one
CID 86325268
6-hydroxy-5,7,9-trimethylundeca-7,9-dien-4-one
CID 75298246
3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one
CID 159112231
(3S)-3-amino-2-methylheptan-4-one
CID 88971560
1-amino-2-methylhexan-3-one
CID 116564408
(3R,4S)-4-hydroxy-3-methylheptan-2-one
CID 13172578
ethyl 2-acetyl-3-oxohexanoate;titanium
CID 174604915
5,8-dimethylnon-7-en-4-one
CID 118393642

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyloctane-2,5-dione?
The IUPAC name of 3,4-dimethyloctane-2,5-dione (CID 59801697) is 3,4-dimethyloctane-2,5-dione.
What is the SMILES notation for 3,4-dimethyloctane-2,5-dione?
The canonical SMILES for 3,4-dimethyloctane-2,5-dione is CCCC(=O)C(C)C(C)C(C)=O.
What is the InChIKey of 3,4-dimethyloctane-2,5-dione?
The InChIKey is VIGQKZSCQSRPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-6-10(12)8(3)7(2)9(4)11/h7-8H,5-6H2,1-4H3.
What are the key properties of 3,4-dimethyloctane-2,5-dione?
3,4-dimethyloctane-2,5-dione has a molecular weight of 170.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyloctane-2,5-dione is sourced from PubChem (CID 59801697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).