hexan-2-yl 2-methyl-3-oxobutanoate

C11H20O3 — CID 141115221

IUPAChexan-2-yl 2-methyl-3-oxobutanoate
SMILESCCCCC(C)OC(=O)C(C)C(C)=O
InChIInChI=1S/C11H20O3/c1-5-6-7-8(2)14-11(13)9(3)10(4)12/h8-9H,5-7H2,1-4H3
InChIKeyRZVKCTVTMSOVSR-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.33
Rot. Bonds6

About hexan-2-yl 2-methyl-3-oxobutanoate

hexan-2-yl 2-methyl-3-oxobutanoate (PubChem CID 141115221) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is hexan-2-yl 2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namehexan-2-yl 2-methyl-3-oxobutanoate
PubChem CID141115221
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namehexan-2-yl 2-methyl-3-oxobutanoate
SMILESCCCCC(C)OC(=O)C(C)C(C)=O
InChIInChI=1S/C11H20O3/c1-5-6-7-8(2)14-11(13)9(3)10(4)12/h8-9H,5-7H2,1-4H3
InChIKeyRZVKCTVTMSOVSR-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze hexan-2-yl 2-methyl-3-oxobutanoate 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

hexan-2-yl acetate;methane
CID 159910641
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804
octan-2-yl 2-bromo-3-oxobutanoate
CID 87346714
hexan-2-yl propanoate
CID 54289868
decan-2-yl 2-hydroxypropanoate
CID 118918104
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate
CID 174961620
pentacosan-2-yl acetate
CID 173416941
dodecan-2-yl carbamate
CID 87166225
heptyl 2-methyl-3-oxobutanoate
CID 176903126
nonan-2-yl carbamate
CID 19093303
1-hexan-2-yloxyethyl acetate
CID 87208887

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 2-methyl-3-oxobutanoate?
The IUPAC name of hexan-2-yl 2-methyl-3-oxobutanoate (CID 141115221) is hexan-2-yl 2-methyl-3-oxobutanoate.
What is the SMILES notation for hexan-2-yl 2-methyl-3-oxobutanoate?
The canonical SMILES for hexan-2-yl 2-methyl-3-oxobutanoate is CCCCC(C)OC(=O)C(C)C(C)=O.
What is the InChIKey of hexan-2-yl 2-methyl-3-oxobutanoate?
The InChIKey is RZVKCTVTMSOVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-6-7-8(2)14-11(13)9(3)10(4)12/h8-9H,5-7H2,1-4H3.
What are the key properties of hexan-2-yl 2-methyl-3-oxobutanoate?
hexan-2-yl 2-methyl-3-oxobutanoate has a molecular weight of 200.28 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 2-methyl-3-oxobutanoate is sourced from PubChem (CID 141115221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).