methyl 5-acetyloxy-3-methylhexanoate

C10H18O4 — CID 560346

IUPACmethyl 5-acetyloxy-3-methylhexanoate
SMILESCOC(=O)CC(C)CC(C)OC(C)=O
InChIInChI=1S/C10H18O4/c1-7(6-10(12)13-4)5-8(2)14-9(3)11/h7-8H,5-6H2,1-4H3
InChIKeyDPRFIFPDNGXICB-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.53
Rot. Bonds5

About methyl 5-acetyloxy-3-methylhexanoate

methyl 5-acetyloxy-3-methylhexanoate (PubChem CID 560346) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 5-acetyloxy-3-methylhexanoate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-3-methylhexanoate
PubChem CID560346
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 5-acetyloxy-3-methylhexanoate
SMILESCOC(=O)CC(C)CC(C)OC(C)=O
InChIInChI=1S/C10H18O4/c1-7(6-10(12)13-4)5-8(2)14-9(3)11/h7-8H,5-6H2,1-4H3
InChIKeyDPRFIFPDNGXICB-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-acetyloxy-3-methylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-3-methylhexanoate?
The IUPAC name of methyl 5-acetyloxy-3-methylhexanoate (CID 560346) is methyl 5-acetyloxy-3-methylhexanoate.
What is the SMILES notation for methyl 5-acetyloxy-3-methylhexanoate?
The canonical SMILES for methyl 5-acetyloxy-3-methylhexanoate is COC(=O)CC(C)CC(C)OC(C)=O.
What is the InChIKey of methyl 5-acetyloxy-3-methylhexanoate?
The InChIKey is DPRFIFPDNGXICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(6-10(12)13-4)5-8(2)14-9(3)11/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 5-acetyloxy-3-methylhexanoate?
methyl 5-acetyloxy-3-methylhexanoate has a molecular weight of 202.25 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-3-methylhexanoate is sourced from PubChem (CID 560346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).