1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate

C12H22O6 — CID 141353559

IUPAC1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate
SMILESCCCOC(=O)C(C)C(=O)OC(CCOC)OC
InChIInChI=1S/C12H22O6/c1-5-7-17-11(13)9(2)12(14)18-10(16-4)6-8-15-3/h9-10H,5-8H2,1-4H3
InChIKeyAFTREVTZMDQYJT-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.13
Rot. Bonds9

About 1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate

1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate (PubChem CID 141353559) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate.

Molecular Properties

Compound Name1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate
PubChem CID141353559
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate
SMILESCCCOC(=O)C(C)C(=O)OC(CCOC)OC
InChIInChI=1S/C12H22O6/c1-5-7-17-11(13)9(2)12(14)18-10(16-4)6-8-15-3/h9-10H,5-8H2,1-4H3
InChIKeyAFTREVTZMDQYJT-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate?
The IUPAC name of 1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate (CID 141353559) is 1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate.
What is the SMILES notation for 1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate?
The canonical SMILES for 1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate is CCCOC(=O)C(C)C(=O)OC(CCOC)OC.
What is the InChIKey of 1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate?
The InChIKey is AFTREVTZMDQYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-5-7-17-11(13)9(2)12(14)18-10(16-4)6-8-15-3/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate?
1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate has a molecular weight of 262.30 g/mol, XLogP of 1.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate is sourced from PubChem (CID 141353559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).