2,5-dimethylhexan-3-yl butanoate

C12H24O2 — CID 166735096

IUPAC2,5-dimethylhexan-3-yl butanoate
SMILESCCCC(=O)OC(CC(C)C)C(C)C
InChIInChI=1S/C12H24O2/c1-6-7-12(13)14-11(10(4)5)8-9(2)3/h9-11H,6-8H2,1-5H3
InChIKeyNTIGHUFKIZYKFS-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds6

About 2,5-dimethylhexan-3-yl butanoate

2,5-dimethylhexan-3-yl butanoate (PubChem CID 166735096) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 2,5-dimethylhexan-3-yl butanoate.

Molecular Properties

Compound Name2,5-dimethylhexan-3-yl butanoate
PubChem CID166735096
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name2,5-dimethylhexan-3-yl butanoate
SMILESCCCC(=O)OC(CC(C)C)C(C)C
InChIInChI=1S/C12H24O2/c1-6-7-12(13)14-11(10(4)5)8-9(2)3/h9-11H,6-8H2,1-5H3
InChIKeyNTIGHUFKIZYKFS-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,5-dimethylhexan-3-yl butanoate 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

1-bromoethyl butanoate
CID 21202083
CID 174077427
CID 174077427
4-O-(2-methylpentan-3-yl) 1-O-propyl butanedioate
CID 91702541
(4-ethyl-2-methylhexan-3-yl) butanoate
CID 88974306
(3-methyl-1-oxobutan-2-yl) butanoate
CID 174975126
[(2R)-1-oxopropan-2-yl] butanoate
CID 124506646
[(2R,3R,4R,5R)-2,3,4,5,6-penta(butanoyloxy)hexyl] butanoate
CID 87451251
1-O-(6-methylheptan-2-yl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91706101
1-ethyl-3,5-dimethoxybenzene;2-methylpentan-3-yl butanoate
CID 153400987
bis(4-methylpentan-2-yl) pentanedioate
CID 87115694
[(2R,3R)-1,3-dihydroxy-4-oxoheptan-2-yl] butanoate
CID 86308050
3-(2,5-dimethylhexan-3-yloxy)-2,2-dimethyl-3-oxopropanoic acid
CID 87932227

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexan-3-yl butanoate?
The IUPAC name of 2,5-dimethylhexan-3-yl butanoate (CID 166735096) is 2,5-dimethylhexan-3-yl butanoate.
What is the SMILES notation for 2,5-dimethylhexan-3-yl butanoate?
The canonical SMILES for 2,5-dimethylhexan-3-yl butanoate is CCCC(=O)OC(CC(C)C)C(C)C.
What is the InChIKey of 2,5-dimethylhexan-3-yl butanoate?
The InChIKey is NTIGHUFKIZYKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-6-7-12(13)14-11(10(4)5)8-9(2)3/h9-11H,6-8H2,1-5H3.
What are the key properties of 2,5-dimethylhexan-3-yl butanoate?
2,5-dimethylhexan-3-yl butanoate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexan-3-yl butanoate is sourced from PubChem (CID 166735096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).