triethyl 2-acetyloxypropane-1,2,3-tricarboxylate

C14H22O8 — CID 6504

IUPACtriethyl 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC
InChIInChI=1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3
InChIKeyWEAPVABOECTMGR-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.76
Rot. Bonds9

About triethyl 2-acetyloxypropane-1,2,3-tricarboxylate

triethyl 2-acetyloxypropane-1,2,3-tricarboxylate (PubChem CID 6504) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is triethyl 2-acetyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2-acetyloxypropane-1,2,3-tricarboxylate
PubChem CID6504
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Nametriethyl 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC
InChIInChI=1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3
InChIKeyWEAPVABOECTMGR-UHFFFAOYSA-N
XLogP0.76
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze triethyl 2-acetyloxypropane-1,2,3-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acetyl Tributyl Citrate
CID 6505
Triethyl Citrate
CID 6506
Tributyl Citrate
CID 6507
Butyryl trihexyl citrate
CID 133914
Diethyl Citrate
CID 15384083
Trihexyl acetylcitrate
CID 90617
Acetyl Trioctyl Citrate
CID 101632
Triisopropyl Citrate
CID 9905074
Monoethyl citrate
CID 121775
Tripropyl citrate
CID 74113
1,2-Dibutyl citrate
CID 14334932
2-Ethyl citrate
CID 21154104

Frequently Asked Questions

What is the IUPAC name of triethyl 2-acetyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of triethyl 2-acetyloxypropane-1,2,3-tricarboxylate (CID 6504) is triethyl 2-acetyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl 2-acetyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for triethyl 2-acetyloxypropane-1,2,3-tricarboxylate is CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC.
What is the InChIKey of triethyl 2-acetyloxypropane-1,2,3-tricarboxylate?
The InChIKey is WEAPVABOECTMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3.
What are the key properties of triethyl 2-acetyloxypropane-1,2,3-tricarboxylate?
triethyl 2-acetyloxypropane-1,2,3-tricarboxylate has a molecular weight of 318.32 g/mol, XLogP of 0.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2-acetyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 6504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).