1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate

C12H20O7 — CID 150228781

IUPAC1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate
SMILESCCCOC(=O)CC(CC(=O)OC)(OC)C(=O)OC
InChIInChI=1S/C12H20O7/c1-5-6-19-10(14)8-12(18-4,11(15)17-3)7-9(13)16-2/h5-8H2,1-4H3
InChIKeyFVAGXSFDRNEYDL-UHFFFAOYSA-N
MW276.28 g/mol
LogP0.45
Rot. Bonds8

About 1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate

1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate (PubChem CID 150228781) has the molecular formula C12H20O7 and a molecular weight of 276.28 g/mol. Its IUPAC name is 1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate
PubChem CID150228781
Molecular FormulaC12H20O7
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate
SMILESCCCOC(=O)CC(CC(=O)OC)(OC)C(=O)OC
InChIInChI=1S/C12H20O7/c1-5-6-19-10(14)8-12(18-4,11(15)17-3)7-9(13)16-2/h5-8H2,1-4H3
InChIKeyFVAGXSFDRNEYDL-UHFFFAOYSA-N
XLogP0.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O-butyl 2-O,3-O-dimethyl 2-butoxypropane-1,2,3-tricarboxylate
CID 152523827
1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate
CID 175183574
tris[2-(2-butoxyethoxy)ethyl] 2-methoxypropane-1,2,3-tricarboxylate
CID 142701626
propyl 3-methoxy-3-methylbutanoate
CID 103021036
1-O,3-O-diethyl 2-O-methyl 2-acetyloxypropane-1,2,3-tricarboxylate
CID 169315774
dipropyl 2-ethyl-2-methylbutanedioate
CID 57222519
trimethyl 2-dimethylphosphoryloxypropane-1,2,3-tricarboxylate
CID 88549838
dimethyl pentanedioate;dipropyl butanedioate
CID 174797581
2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid
CID 57202719
propyl 4-amino-3-hydroxy-3-methylbutanoate
CID 66001793
1-O-butyl 4-O-methyl (2R)-2-acetyloxy-2-(3-methylbut-2-enyl)butanedioate
CID 88964954
tributyl 2-pentoxypropane-1,2,3-tricarboxylate
CID 87499895

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate (CID 150228781) is 1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate is CCCOC(=O)CC(CC(=O)OC)(OC)C(=O)OC.
What is the InChIKey of 1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate?
The InChIKey is FVAGXSFDRNEYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7/c1-5-6-19-10(14)8-12(18-4,11(15)17-3)7-9(13)16-2/h5-8H2,1-4H3.
What are the key properties of 1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate?
1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate has a molecular weight of 276.28 g/mol, XLogP of 0.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-dimethyl 3-O-propyl 2-methoxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 150228781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).