1-methoxypropyl 3-acetyloxyhexanoate

C12H22O5 — CID 141327010

IUPAC1-methoxypropyl 3-acetyloxyhexanoate
SMILESCCCC(CC(=O)OC(CC)OC)OC(C)=O
InChIInChI=1S/C12H22O5/c1-5-7-10(16-9(3)13)8-11(14)17-12(6-2)15-4/h10,12H,5-8H2,1-4H3
InChIKeyRGNBOOYHRPCVOP-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.03
Rot. Bonds8

About 1-methoxypropyl 3-acetyloxyhexanoate

1-methoxypropyl 3-acetyloxyhexanoate (PubChem CID 141327010) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 1-methoxypropyl 3-acetyloxyhexanoate.

Molecular Properties

Compound Name1-methoxypropyl 3-acetyloxyhexanoate
PubChem CID141327010
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name1-methoxypropyl 3-acetyloxyhexanoate
SMILESCCCC(CC(=O)OC(CC)OC)OC(C)=O
InChIInChI=1S/C12H22O5/c1-5-7-10(16-9(3)13)8-11(14)17-12(6-2)15-4/h10,12H,5-8H2,1-4H3
InChIKeyRGNBOOYHRPCVOP-UHFFFAOYSA-N
XLogP2.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-methoxypropyl 3-acetyloxyhexanoate 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 1-methoxypropyl 3-acetyloxyhexanoate?
The IUPAC name of 1-methoxypropyl 3-acetyloxyhexanoate (CID 141327010) is 1-methoxypropyl 3-acetyloxyhexanoate.
What is the SMILES notation for 1-methoxypropyl 3-acetyloxyhexanoate?
The canonical SMILES for 1-methoxypropyl 3-acetyloxyhexanoate is CCCC(CC(=O)OC(CC)OC)OC(C)=O.
What is the InChIKey of 1-methoxypropyl 3-acetyloxyhexanoate?
The InChIKey is RGNBOOYHRPCVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-7-10(16-9(3)13)8-11(14)17-12(6-2)15-4/h10,12H,5-8H2,1-4H3.
What are the key properties of 1-methoxypropyl 3-acetyloxyhexanoate?
1-methoxypropyl 3-acetyloxyhexanoate has a molecular weight of 246.30 g/mol, XLogP of 2.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropyl 3-acetyloxyhexanoate is sourced from PubChem (CID 141327010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).