1,1-dipropoxypropyl acetate

C11H22O4 — CID 141080960

IUPAC1,1-dipropoxypropyl acetate
SMILESCCCOC(CC)(OCCC)OC(C)=O
InChIInChI=1S/C11H22O4/c1-5-8-13-11(7-3,14-9-6-2)15-10(4)12/h5-9H2,1-4H3
InChIKeyXTBCCDFKMLCRKJ-UHFFFAOYSA-N
MW218.29 g/mol
LogP2.47
Rot. Bonds8

About 1,1-dipropoxypropyl acetate

1,1-dipropoxypropyl acetate (PubChem CID 141080960) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 1,1-dipropoxypropyl acetate.

Molecular Properties

Compound Name1,1-dipropoxypropyl acetate
PubChem CID141080960
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name1,1-dipropoxypropyl acetate
SMILESCCCOC(CC)(OCCC)OC(C)=O
InChIInChI=1S/C11H22O4/c1-5-8-13-11(7-3,14-9-6-2)15-10(4)12/h5-9H2,1-4H3
InChIKeyXTBCCDFKMLCRKJ-UHFFFAOYSA-N
XLogP2.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(1-methoxy-1-propoxypropyl) carbonate
CID 88525721
6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid
CID 21297023
2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate
CID 6436690
propyl acetate;hydrate
CID 122690555
4-methylheptan-4-yl acetate
CID 58165665
2-ethoxypropan-2-yl acetate
CID 19889183
3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate
CID 154209711
(3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate
CID 143331495
3-carbonochloridoylpentan-3-yl acetate
CID 15557603
4,4,4-triacetyloxybutanoic acid
CID 87484388
propyl ethaneperoxoate
CID 160583975
3-acetyloxyundecan-3-yl acetate
CID 138404207

Frequently Asked Questions

What is the IUPAC name of 1,1-dipropoxypropyl acetate?
The IUPAC name of 1,1-dipropoxypropyl acetate (CID 141080960) is 1,1-dipropoxypropyl acetate.
What is the SMILES notation for 1,1-dipropoxypropyl acetate?
The canonical SMILES for 1,1-dipropoxypropyl acetate is CCCOC(CC)(OCCC)OC(C)=O.
What is the InChIKey of 1,1-dipropoxypropyl acetate?
The InChIKey is XTBCCDFKMLCRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-5-8-13-11(7-3,14-9-6-2)15-10(4)12/h5-9H2,1-4H3.
What are the key properties of 1,1-dipropoxypropyl acetate?
1,1-dipropoxypropyl acetate has a molecular weight of 218.29 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dipropoxypropyl acetate is sourced from PubChem (CID 141080960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).