acetic acid;2,6-dimethylheptan-4-one

C11H22O3 — CID 135383464

IUPACacetic acid;2,6-dimethylheptan-4-one
SMILESCC(=O)O.CC(C)CC(=O)CC(C)C
InChIInChI=1S/C9H18O.C2H4O2/c1-7(2)5-9(10)6-8(3)4;1-2(3)4/h7-8H,5-6H2,1-4H3;1H3,(H,3,4)
InChIKeyGKRLCDTYBVSHOO-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.74
Rot. Bonds4

About acetic acid;2,6-dimethylheptan-4-one

acetic acid;2,6-dimethylheptan-4-one (PubChem CID 135383464) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is acetic acid;2,6-dimethylheptan-4-one.

Molecular Properties

Compound Nameacetic acid;2,6-dimethylheptan-4-one
PubChem CID135383464
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Nameacetic acid;2,6-dimethylheptan-4-one
SMILESCC(=O)O.CC(C)CC(=O)CC(C)C
InChIInChI=1S/C9H18O.C2H4O2/c1-7(2)5-9(10)6-8(3)4;1-2(3)4/h7-8H,5-6H2,1-4H3;1H3,(H,3,4)
InChIKeyGKRLCDTYBVSHOO-UHFFFAOYSA-N
XLogP2.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze acetic acid;2,6-dimethylheptan-4-one 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

chloromethane;2,6-dimethylheptan-4-one
CID 174654113
6-methyl-4-oxo-2-propan-2-ylheptanoic acid
CID 76763066
2,6-dimethylheptan-4-one;5-methylhexan-2-one
CID 88697321
4-methylpentan-2-one;propane
CID 22138072
1-hydroxy-2,6-dimethylheptan-4-one
CID 157270370
3-methylbutanoic acid
CID 20849036
acetic acid;2-methylbutane
CID 172862544
2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
CID 167674911
2,6-dimethylheptan-4-one;1,4-xylene
CID 70503285
CID 87948469
CID 87948469
argon;3-methylbutanoic acid
CID 158006921
2,6-dimethylheptan-4-one;oxolane
CID 23467085

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,6-dimethylheptan-4-one?
The IUPAC name of acetic acid;2,6-dimethylheptan-4-one (CID 135383464) is acetic acid;2,6-dimethylheptan-4-one.
What is the SMILES notation for acetic acid;2,6-dimethylheptan-4-one?
The canonical SMILES for acetic acid;2,6-dimethylheptan-4-one is CC(=O)O.CC(C)CC(=O)CC(C)C.
What is the InChIKey of acetic acid;2,6-dimethylheptan-4-one?
The InChIKey is GKRLCDTYBVSHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C2H4O2/c1-7(2)5-9(10)6-8(3)4;1-2(3)4/h7-8H,5-6H2,1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;2,6-dimethylheptan-4-one?
acetic acid;2,6-dimethylheptan-4-one has a molecular weight of 202.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,6-dimethylheptan-4-one is sourced from PubChem (CID 135383464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).