3-methylhexan-2-yl 2-methylbutanoate

C12H24O2 — CID 129131551

IUPAC3-methylhexan-2-yl 2-methylbutanoate
SMILESCCCC(C)C(C)OC(=O)C(C)CC
InChIInChI=1S/C12H24O2/c1-6-8-10(4)11(5)14-12(13)9(3)7-2/h9-11H,6-8H2,1-5H3
InChIKeySJHFNSJHIPKLRQ-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds6

About 3-methylhexan-2-yl 2-methylbutanoate

3-methylhexan-2-yl 2-methylbutanoate (PubChem CID 129131551) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 3-methylhexan-2-yl 2-methylbutanoate.

Molecular Properties

Compound Name3-methylhexan-2-yl 2-methylbutanoate
PubChem CID129131551
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name3-methylhexan-2-yl 2-methylbutanoate
SMILESCCCC(C)C(C)OC(=O)C(C)CC
InChIInChI=1S/C12H24O2/c1-6-8-10(4)11(5)14-12(13)9(3)7-2/h9-11H,6-8H2,1-5H3
InChIKeySJHFNSJHIPKLRQ-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 3-methylhexan-2-yl 2-methylbutanoate 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

[(2R)-butan-2-yl] (2R)-2-methylpentanoate
CID 173085565
2-propylpentyl 2-methylbutanoate
CID 155014190
1,5-diaminopentan-3-yl 2-methylbutanoate
CID 88947766
tert-butyl 3-methylhexan-2-yl carbonate
CID 130432376
ethane;ethyl 2-methylbutanoate
CID 144747106
3-oxobutan-2-yl 2-methylbutanoate
CID 59653814
2-methylpentan-3-yl 2-methylbutanoate
CID 118880075
propyl (2R)-2-methylbutanoate
CID 86306230
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973
[(3R)-3-[(2R)-2-methylbutanoyl]oxypentyl] (2R)-2-methylbutanoate
CID 98854584
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
CID 173066748
CID 173066748

Frequently Asked Questions

What is the IUPAC name of 3-methylhexan-2-yl 2-methylbutanoate?
The IUPAC name of 3-methylhexan-2-yl 2-methylbutanoate (CID 129131551) is 3-methylhexan-2-yl 2-methylbutanoate.
What is the SMILES notation for 3-methylhexan-2-yl 2-methylbutanoate?
The canonical SMILES for 3-methylhexan-2-yl 2-methylbutanoate is CCCC(C)C(C)OC(=O)C(C)CC.
What is the InChIKey of 3-methylhexan-2-yl 2-methylbutanoate?
The InChIKey is SJHFNSJHIPKLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-6-8-10(4)11(5)14-12(13)9(3)7-2/h9-11H,6-8H2,1-5H3.
What are the key properties of 3-methylhexan-2-yl 2-methylbutanoate?
3-methylhexan-2-yl 2-methylbutanoate 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 3-methylhexan-2-yl 2-methylbutanoate is sourced from PubChem (CID 129131551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).