(4,4-dimethoxy-1-propanoyloxybutyl) propanoate

C12H22O6 — CID 121011755

IUPAC(4,4-dimethoxy-1-propanoyloxybutyl) propanoate
SMILESCCC(=O)OC(CCC(OC)OC)OC(=O)CC
InChIInChI=1S/C12H22O6/c1-5-9(13)17-12(18-10(14)6-2)8-7-11(15-3)16-4/h11-12H,5-8H2,1-4H3
InChIKeyYOUOELFWOSLJMU-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.62
Rot. Bonds9

About (4,4-dimethoxy-1-propanoyloxybutyl) propanoate

(4,4-dimethoxy-1-propanoyloxybutyl) propanoate (PubChem CID 121011755) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is (4,4-dimethoxy-1-propanoyloxybutyl) propanoate.

Molecular Properties

Compound Name(4,4-dimethoxy-1-propanoyloxybutyl) propanoate
PubChem CID121011755
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name(4,4-dimethoxy-1-propanoyloxybutyl) propanoate
SMILESCCC(=O)OC(CCC(OC)OC)OC(=O)CC
InChIInChI=1S/C12H22O6/c1-5-9(13)17-12(18-10(14)6-2)8-7-11(15-3)16-4/h11-12H,5-8H2,1-4H3
InChIKeyYOUOELFWOSLJMU-UHFFFAOYSA-N
XLogP1.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-propanoyloxyoctadecyl propanoate
CID 154386000
1-acetyloxypropyl propanoate
CID 141272286
2-(3,3-dimethoxypropyl)propanedioic acid
CID 88660648
3-propanoyloxybutan-2-yl propanoate
CID 14494224
1-methoxybutyl 3-sulfanylpropanoate
CID 21275999
octadecan-7-yl propanoate
CID 87732278
4-methoxybutan-2-yl propanoate
CID 145115324
tetradecan-6-yl propanoate
CID 15483723
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
[(2R)-5-methylhexan-2-yl] propanoate
CID 10877606
propan-2-one;propan-2-yl propanoate
CID 161266557

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethoxy-1-propanoyloxybutyl) propanoate?
The IUPAC name of (4,4-dimethoxy-1-propanoyloxybutyl) propanoate (CID 121011755) is (4,4-dimethoxy-1-propanoyloxybutyl) propanoate.
What is the SMILES notation for (4,4-dimethoxy-1-propanoyloxybutyl) propanoate?
The canonical SMILES for (4,4-dimethoxy-1-propanoyloxybutyl) propanoate is CCC(=O)OC(CCC(OC)OC)OC(=O)CC.
What is the InChIKey of (4,4-dimethoxy-1-propanoyloxybutyl) propanoate?
The InChIKey is YOUOELFWOSLJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-5-9(13)17-12(18-10(14)6-2)8-7-11(15-3)16-4/h11-12H,5-8H2,1-4H3.
What are the key properties of (4,4-dimethoxy-1-propanoyloxybutyl) propanoate?
(4,4-dimethoxy-1-propanoyloxybutyl) propanoate has a molecular weight of 262.30 g/mol, XLogP of 1.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethoxy-1-propanoyloxybutyl) propanoate is sourced from PubChem (CID 121011755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).