1-O-acetyl 2-O,3-O-diethyl 2-hydroxypropane-1,2,3-tricarboxylate

C12H18O8 — CID 21480291

IUPAC1-O-acetyl 2-O,3-O-diethyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(O)(CC(=O)OC(C)=O)C(=O)OCC
InChIInChI=1S/C12H18O8/c1-4-18-9(14)6-12(17,11(16)19-5-2)7-10(15)20-8(3)13/h17H,4-7H2,1-3H3
InChIKeyJHRKLNNREYRMKJ-UHFFFAOYSA-N
MW290.27 g/mol
LogP-0.29
Rot. Bonds7

About 1-O-acetyl 2-O,3-O-diethyl 2-hydroxypropane-1,2,3-tricarboxylate

1-O-acetyl 2-O,3-O-diethyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 21480291) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is 1-O-acetyl 2-O,3-O-diethyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-acetyl 2-O,3-O-diethyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID21480291
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name1-O-acetyl 2-O,3-O-diethyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(O)(CC(=O)OC(C)=O)C(=O)OCC
InChIInChI=1S/C12H18O8/c1-4-18-9(14)6-12(17,11(16)19-5-2)7-10(15)20-8(3)13/h17H,4-7H2,1-3H3
InChIKeyJHRKLNNREYRMKJ-UHFFFAOYSA-N
XLogP-0.29
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Acetyl Tributyl Citrate
CID 6505
Triethyl Citrate
CID 6506
Acetyl Triethyl Citrate
CID 6504
Tributyl Citrate
CID 6507
Butyryl trihexyl citrate
CID 133914
Tristearyl Citrate
CID 24493
Diethyl Citrate
CID 15384083
Triethylhexyl Citrate
CID 95243
Citric acid, 1-stearyl ester
CID 11612014
Trimethyl citrate
CID 74112
Monostearyl citrate
CID 16204528
Trihexyl acetylcitrate
CID 90617

Frequently Asked Questions

What is the IUPAC name of 1-O-acetyl 2-O,3-O-diethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O-acetyl 2-O,3-O-diethyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 21480291) is 1-O-acetyl 2-O,3-O-diethyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-acetyl 2-O,3-O-diethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-acetyl 2-O,3-O-diethyl 2-hydroxypropane-1,2,3-tricarboxylate is CCOC(=O)CC(O)(CC(=O)OC(C)=O)C(=O)OCC.
What is the InChIKey of 1-O-acetyl 2-O,3-O-diethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is JHRKLNNREYRMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c1-4-18-9(14)6-12(17,11(16)19-5-2)7-10(15)20-8(3)13/h17H,4-7H2,1-3H3.
What are the key properties of 1-O-acetyl 2-O,3-O-diethyl 2-hydroxypropane-1,2,3-tricarboxylate?
1-O-acetyl 2-O,3-O-diethyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 290.27 g/mol, XLogP of -0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-acetyl 2-O,3-O-diethyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 21480291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).