carbon dioxide;triethyl hexane-1,2,3-tricarboxylate

C16H26O8 — CID 161249690

IUPACcarbon dioxide;triethyl hexane-1,2,3-tricarboxylate
SMILESCCCC(C(=O)OCC)C(CC(=O)OCC)C(=O)OCC.O=C=O
InChIInChI=1S/C15H26O6.CO2/c1-5-9-11(14(17)20-7-3)12(15(18)21-8-4)10-13(16)19-6-2;2-1-3/h11-12H,5-10H2,1-4H3;
InChIKeyVBCKBZBVAXJFKU-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.51
Rot. Bonds10

About carbon dioxide;triethyl hexane-1,2,3-tricarboxylate

carbon dioxide;triethyl hexane-1,2,3-tricarboxylate (PubChem CID 161249690) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is carbon dioxide;triethyl hexane-1,2,3-tricarboxylate.

Molecular Properties

Compound Namecarbon dioxide;triethyl hexane-1,2,3-tricarboxylate
PubChem CID161249690
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Namecarbon dioxide;triethyl hexane-1,2,3-tricarboxylate
SMILESCCCC(C(=O)OCC)C(CC(=O)OCC)C(=O)OCC.O=C=O
InChIInChI=1S/C15H26O6.CO2/c1-5-9-11(14(17)20-7-3)12(15(18)21-8-4)10-13(16)19-6-2;2-1-3/h11-12H,5-10H2,1-4H3;
InChIKeyVBCKBZBVAXJFKU-UHFFFAOYSA-N
XLogP1.51
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
diethyl 2-(dicyanomethyl)butanedioate
CID 11195758
diethyl 2-octan-3-ylbutanedioate
CID 174947656
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
ethyl 2-(diethoxymethyl)pentanoate
CID 24973425
ethyl (3R)-3-cyanohexanoate
CID 129391759
ethyl 2-[ethoxy(hydroxy)methyl]pentanoate
CID 123662696
triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate
CID 87520186
diethyl 2-hydroxybutanedioate;oxalic acid
CID 162333758
ethyl 3,5-dihydroxy-2-propylpentanoate
CID 89428861
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
diethyl (2R,3R)-3-hydroxy-2-prop-2-ynylpentanedioate
CID 10466903

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;triethyl hexane-1,2,3-tricarboxylate?
The IUPAC name of carbon dioxide;triethyl hexane-1,2,3-tricarboxylate (CID 161249690) is carbon dioxide;triethyl hexane-1,2,3-tricarboxylate.
What is the SMILES notation for carbon dioxide;triethyl hexane-1,2,3-tricarboxylate?
The canonical SMILES for carbon dioxide;triethyl hexane-1,2,3-tricarboxylate is CCCC(C(=O)OCC)C(CC(=O)OCC)C(=O)OCC.O=C=O.
What is the InChIKey of carbon dioxide;triethyl hexane-1,2,3-tricarboxylate?
The InChIKey is VBCKBZBVAXJFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6.CO2/c1-5-9-11(14(17)20-7-3)12(15(18)21-8-4)10-13(16)19-6-2;2-1-3/h11-12H,5-10H2,1-4H3;.
What are the key properties of carbon dioxide;triethyl hexane-1,2,3-tricarboxylate?
carbon dioxide;triethyl hexane-1,2,3-tricarboxylate has a molecular weight of 346.38 g/mol, XLogP of 1.51, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;triethyl hexane-1,2,3-tricarboxylate is sourced from PubChem (CID 161249690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).