[(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate

C11H18O4 — CID 162400089

IUPAC[(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](C(=O)CC(C)C)O1
InChIInChI=1S/C11H18O4/c1-7(2)6-9(13)10-4-5-11(15-10)14-8(3)12/h7,10-11H,4-6H2,1-3H3/t10-,11+/m0/s1
InChIKeyCDIPYBAXRZROMB-WDEREUQCSA-N
MW214.26 g/mol
LogP1.67
Rot. Bonds4

About [(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate

[(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate (PubChem CID 162400089) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is [(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate
PubChem CID162400089
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name[(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](C(=O)CC(C)C)O1
InChIInChI=1S/C11H18O4/c1-7(2)6-9(13)10-4-5-11(15-10)14-8(3)12/h7,10-11H,4-6H2,1-3H3/t10-,11+/m0/s1
InChIKeyCDIPYBAXRZROMB-WDEREUQCSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,5S)-5-(3-methylbutanoyl)oxolan-2-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

[(2S,5S)-5-propanoyloxolan-2-yl] acetate
CID 93475957
[(2S,5S)-5-(3,3-dimethylbutanoyl)oxolan-2-yl] acetate
CID 162400090
1-(2,5-Dimethoxyoxolan-2-yl)pentan-1-one
CID 15721336
(5-propanoyloxolan-2-yl) Acetate
CID 11084564
Ethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one
CID 91001820
Ethane;2-methyl-1-(oxolan-2-yl)propan-1-one;oxolan-2-yl 2-methylpropanoate
CID 168256563
2-Hexyl-5-(2-methylpropyl)-1,3-dioxolan-4-one
CID 176555230
1-[(2R,3R,5R)-5-[3-(methoxymethoxy)propyl]-3-methyloxolan-2-yl]ethanone
CID 10988064
Oxolan-2-yl 8-methyl-6-oxododecanoate
CID 169247640

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate?
The IUPAC name of [(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate (CID 162400089) is [(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate.
What is the SMILES notation for [(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate?
The canonical SMILES for [(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate is CC(=O)O[C@H]1CC[C@@H](C(=O)CC(C)C)O1.
What is the InChIKey of [(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate?
The InChIKey is CDIPYBAXRZROMB-WDEREUQCSA-N. The full InChI is InChI=1S/C11H18O4/c1-7(2)6-9(13)10-4-5-11(15-10)14-8(3)12/h7,10-11H,4-6H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of [(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate?
[(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate has a molecular weight of 214.26 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate is sourced from PubChem (CID 162400089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).