3,3,5,5-tetramethyloctane-2,7-dione

C12H22O2 — CID 88565088

IUPAC3,3,5,5-tetramethyloctane-2,7-dione
SMILESCC(=O)CC(C)(C)CC(C)(C)C(C)=O
InChIInChI=1S/C12H22O2/c1-9(13)7-11(3,4)8-12(5,6)10(2)14/h7-8H2,1-6H3
InChIKeyJNGXRWYIFLPJPR-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.00
Rot. Bonds5

About 3,3,5,5-tetramethyloctane-2,7-dione

3,3,5,5-tetramethyloctane-2,7-dione (PubChem CID 88565088) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3,3,5,5-tetramethyloctane-2,7-dione.

Molecular Properties

Compound Name3,3,5,5-tetramethyloctane-2,7-dione
PubChem CID88565088
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3,3,5,5-tetramethyloctane-2,7-dione
SMILESCC(=O)CC(C)(C)CC(C)(C)C(C)=O
InChIInChI=1S/C12H22O2/c1-9(13)7-11(3,4)8-12(5,6)10(2)14/h7-8H2,1-6H3
InChIKeyJNGXRWYIFLPJPR-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3,5,5-tetramethyloctane-2,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-acetyl-3,3,5,7,7-pentamethylnonane-2,8-dione
CID 58195604
ethane;3,3,5,5-tetramethyl-6-(methylamino)hexan-2-one
CID 144770471
3,3,5,5-tetramethyl-N-[2-methyl-2-(methylamino)propyl]-6-oxoheptanamide
CID 155031045
3,3-dimethyl-5-oxohexanoic acid
CID 11332610
CID 89169908
CID 89169908
(2,5-dihydroxypyrrol-1-yl) 2,2,4,4-tetramethyl-6-oxoheptanoate
CID 123250457
8-cyclopropylidene-4,4,6,6-tetramethylnonan-2-one
CID 71188550
3-acetyl-3-methylhexane-2,5-dione
CID 12571378
6-(1-hydroxyethoxy)-4,4,6-trimethylheptan-2-one
CID 90791737
4,4,5,5-tetramethyloctane-2,7-dione
CID 28679
3,3,5-trimethyl-5-(propan-2-ylamino)hexan-2-one
CID 164974261
5-methoxy-4,4-dimethylpentan-2-one
CID 54387019

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethyloctane-2,7-dione?
The IUPAC name of 3,3,5,5-tetramethyloctane-2,7-dione (CID 88565088) is 3,3,5,5-tetramethyloctane-2,7-dione.
What is the SMILES notation for 3,3,5,5-tetramethyloctane-2,7-dione?
The canonical SMILES for 3,3,5,5-tetramethyloctane-2,7-dione is CC(=O)CC(C)(C)CC(C)(C)C(C)=O.
What is the InChIKey of 3,3,5,5-tetramethyloctane-2,7-dione?
The InChIKey is JNGXRWYIFLPJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(13)7-11(3,4)8-12(5,6)10(2)14/h7-8H2,1-6H3.
What are the key properties of 3,3,5,5-tetramethyloctane-2,7-dione?
3,3,5,5-tetramethyloctane-2,7-dione has a molecular weight of 198.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyloctane-2,7-dione is sourced from PubChem (CID 88565088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).