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

C12H20O6 — CID 118001057

IUPAC1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate
SMILESCCCOC(=O)CC(C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O6/c1-5-6-18-9(13)7-8(2)10(11(14)16-3)12(15)17-4/h8,10H,5-7H2,1-4H3
InChIKeyTWIKZZBNFRNUNE-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.93
Rot. Bonds7

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

1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate (PubChem CID 118001057) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate
PubChem CID118001057
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate
SMILESCCCOC(=O)CC(C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O6/c1-5-6-18-9(13)7-8(2)10(11(14)16-3)12(15)17-4/h8,10H,5-7H2,1-4H3
InChIKeyTWIKZZBNFRNUNE-UHFFFAOYSA-N
XLogP0.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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ethane;propyl 2-(propan-2-ylamino)acetate
CID 158517744
1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate
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propyl 3-hydroxyhexanoate
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propyl 3-propylsulfanylbutanoate
CID 88902575
dimethyl 2-propoxybutanedioate
CID 551334
1-O-methyl 4-O-propyl 2-methoxysulfonylbutanedioate;4-O-methyl 1-O-propyl 2-methoxysulfonylbutanedioate
CID 91002470
dipropyl 2-heptan-2-ylbutanedioate
CID 174544236
3-oxo-3-propoxypropanoate
CID 71358122

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate?
The IUPAC name of 1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate (CID 118001057) is 1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate.
What is the SMILES notation for 1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate?
The canonical SMILES for 1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate is CCCOC(=O)CC(C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of 1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate?
The InChIKey is TWIKZZBNFRNUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-5-6-18-9(13)7-8(2)10(11(14)16-3)12(15)17-4/h8,10H,5-7H2,1-4H3.
What are the key properties of 1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate?
1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate has a molecular weight of 260.29 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-dimethyl 3-O-propyl 2-methylpropane-1,1,3-tricarboxylate is sourced from PubChem (CID 118001057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).