2,4-dimethyloctan-4-yl acetate

C12H24O2 — CID 13307726

IUPAC2,4-dimethyloctan-4-yl acetate
SMILESCCCCC(C)(CC(C)C)OC(C)=O
InChIInChI=1S/C12H24O2/c1-6-7-8-12(5,9-10(2)3)14-11(4)13/h10H,6-9H2,1-5H3
InChIKeyZNWXQGYKMQBYKA-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.54
Rot. Bonds6

About 2,4-dimethyloctan-4-yl acetate

2,4-dimethyloctan-4-yl acetate (PubChem CID 13307726) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 2,4-dimethyloctan-4-yl acetate.

Molecular Properties

Compound Name2,4-dimethyloctan-4-yl acetate
PubChem CID13307726
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name2,4-dimethyloctan-4-yl acetate
SMILESCCCCC(C)(CC(C)C)OC(C)=O
InChIInChI=1S/C12H24O2/c1-6-7-8-12(5,9-10(2)3)14-11(4)13/h10H,6-9H2,1-5H3
InChIKeyZNWXQGYKMQBYKA-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,4-dimethyloctan-4-yl acetate 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

2,4-dimethyloctan-4-yl hydrogen carbonate
CID 175223013
(6-ethyl-4-methyldecan-4-yl) acetate
CID 87430361
4-methylheptan-4-yl acetate
CID 58165665
4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane
CID 87666384
5-propyldecan-5-yl acetate
CID 172855546
9-octyloctadecan-9-yl acetate
CID 87256953
13-dodecylpentacosan-13-yl acetate
CID 57064481
5-methylnonan-5-yl 2-methylprop-2-enoate
CID 139896561
(2-acetyloxy-5-methylhexan-2-yl) hexanoate
CID 167432296
(1-chloro-2-methylbutan-2-yl) acetate
CID 23269035
propan-2-yl 3-ethyl-2,2-dimethyl-3-(2-methylpropyl)heptanoate
CID 174413774
5-butylnonan-5-yl methyl carbonate
CID 141441033

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyloctan-4-yl acetate?
The IUPAC name of 2,4-dimethyloctan-4-yl acetate (CID 13307726) is 2,4-dimethyloctan-4-yl acetate.
What is the SMILES notation for 2,4-dimethyloctan-4-yl acetate?
The canonical SMILES for 2,4-dimethyloctan-4-yl acetate is CCCCC(C)(CC(C)C)OC(C)=O.
What is the InChIKey of 2,4-dimethyloctan-4-yl acetate?
The InChIKey is ZNWXQGYKMQBYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-6-7-8-12(5,9-10(2)3)14-11(4)13/h10H,6-9H2,1-5H3.
What are the key properties of 2,4-dimethyloctan-4-yl acetate?
2,4-dimethyloctan-4-yl acetate has a molecular weight of 200.32 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyloctan-4-yl acetate is sourced from PubChem (CID 13307726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).