2,2,5-trimethylhexane-3,4-dione

C9H16O2 — CID 537264

IUPAC2,2,5-trimethylhexane-3,4-dione
SMILESCC(C)C(=O)C(=O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-6(2)7(10)8(11)9(3,4)5/h6H,1-5H3
InChIKeyPDQTXMPRJKIGEI-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.83
Rot. Bonds2

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

2,2,5-trimethylhexane-3,4-dione (PubChem CID 537264) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2,2,5-trimethylhexane-3,4-dione.

Molecular Properties

Compound Name2,2,5-trimethylhexane-3,4-dione
PubChem CID537264
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2,2,5-trimethylhexane-3,4-dione
SMILESCC(C)C(=O)C(=O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-6(2)7(10)8(11)9(3,4)5/h6H,1-5H3
InChIKeyPDQTXMPRJKIGEI-UHFFFAOYSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.83
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

3-hexanone, 2,5-dimethyl-(8ci)
CID 15901
4-Ethylhexan-3-one
CID 80225
2,2,4-Trimethyl-3-pentanone
CID 138611
3-Pentanone, 2,2,4,4-tetramethyl-
CID 13152
2,2-Dimethyl-3-hexanone
CID 221168
5,5-Dimethyl-3-hexanone
CID 219498
2,2,5,5-Tetramethyl-3,4-hexanedione
CID 138218
2,2,4,6,6-Pentamethyl-3,5-heptanedione
CID 231586
5,5-Dimethylhexane-2,4-dione
CID 81741
4,4-Dimethyl-3-hexanone
CID 140549
2,4-Dimethyl-3-Hexanone
CID 86770
2,5-Dimethylhexane-3,4-dione
CID 138217

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethylhexane-3,4-dione?
The IUPAC name of 2,2,5-trimethylhexane-3,4-dione (CID 537264) is 2,2,5-trimethylhexane-3,4-dione.
What is the SMILES notation for 2,2,5-trimethylhexane-3,4-dione?
The canonical SMILES for 2,2,5-trimethylhexane-3,4-dione is CC(C)C(=O)C(=O)C(C)(C)C.
What is the InChIKey of 2,2,5-trimethylhexane-3,4-dione?
The InChIKey is PDQTXMPRJKIGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-6(2)7(10)8(11)9(3,4)5/h6H,1-5H3.
What are the key properties of 2,2,5-trimethylhexane-3,4-dione?
2,2,5-trimethylhexane-3,4-dione has a molecular weight of 156.22 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethylhexane-3,4-dione is sourced from PubChem (CID 537264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).