tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate

C18H28O12 — CID 66984791

IUPACtetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate
SMILESO=C(OCCO)C1CC(C(=O)OCCO)C(C(=O)OCCO)CC1C(=O)OCCO
InChIInChI=1S/C18H28O12/c19-1-5-27-15(23)11-9-13(17(25)29-7-3-21)14(18(26)30-8-4-22)10-12(11)16(24)28-6-2-20/h11-14,19-22H,1-10H2
InChIKeyXGIXHJQQZKQOTO-UHFFFAOYSA-N
MW436.41 g/mol
LogP-2.61
Rot. Bonds12

About tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate

tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate (PubChem CID 66984791) has the molecular formula C18H28O12 and a molecular weight of 436.41 g/mol. Its IUPAC name is tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate
PubChem CID66984791
Molecular FormulaC18H28O12
Molecular Weight436.41 g/mol
Exact Mass436.16
IUPAC Nametetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate
SMILESO=C(OCCO)C1CC(C(=O)OCCO)C(C(=O)OCCO)CC1C(=O)OCCO
InChIInChI=1S/C18H28O12/c19-1-5-27-15(23)11-9-13(17(25)29-7-3-21)14(18(26)30-8-4-22)10-12(11)16(24)28-6-2-20/h11-14,19-22H,1-10H2
InChIKeyXGIXHJQQZKQOTO-UHFFFAOYSA-N
XLogP-2.61
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 5-2.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate?
The IUPAC name of tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate (CID 66984791) is tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate.
What is the SMILES notation for tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate?
The canonical SMILES for tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate is O=C(OCCO)C1CC(C(=O)OCCO)C(C(=O)OCCO)CC1C(=O)OCCO.
What is the InChIKey of tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate?
The InChIKey is XGIXHJQQZKQOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O12/c19-1-5-27-15(23)11-9-13(17(25)29-7-3-21)14(18(26)30-8-4-22)10-12(11)16(24)28-6-2-20/h11-14,19-22H,1-10H2.
What are the key properties of tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate?
tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate has a molecular weight of 436.41 g/mol, XLogP of -2.61, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 66984791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).