2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(cyclohexene-1-carboxylic acid)

C33H52O12 — CID 69176764

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(cyclohexene-1-carboxylic acid)
SMILESO=C(O)C1=CCCCC1.O=C(O)C1=CCCCC1.O=C(O)C1=CCCCC1.O=C(O)C1=CCCCC1.OCC(CO)(CO)CO
InChIInChI=1S/4C7H10O2.C5H12O4/c4*8-7(9)6-4-2-1-3-5-6;6-1-5(2-7,3-8)4-9/h4*4H,1-3,5H2,(H,8,9);6-9H,1-4H2
InChIKeyOPLVIEMRWXZKFD-UHFFFAOYSA-N
MW640.77 g/mol
LogP4.23
Rot. Bonds8

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(cyclohexene-1-carboxylic acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(cyclohexene-1-carboxylic acid) (PubChem CID 69176764) has the molecular formula C33H52O12 and a molecular weight of 640.77 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(cyclohexene-1-carboxylic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(cyclohexene-1-carboxylic acid)
PubChem CID69176764
Molecular FormulaC33H52O12
Molecular Weight640.77 g/mol
Exact Mass640.35
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(cyclohexene-1-carboxylic acid)
SMILESO=C(O)C1=CCCCC1.O=C(O)C1=CCCCC1.O=C(O)C1=CCCCC1.O=C(O)C1=CCCCC1.OCC(CO)(CO)CO
InChIInChI=1S/4C7H10O2.C5H12O4/c4*8-7(9)6-4-2-1-3-5-6;6-1-5(2-7,3-8)4-9/h4*4H,1-3,5H2,(H,8,9);6-9H,1-4H2
InChIKeyOPLVIEMRWXZKFD-UHFFFAOYSA-N
XLogP4.23
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 54.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(cyclohexene-1-carboxylic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(cyclohexene-1-carboxylic acid) (CID 69176764) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(cyclohexene-1-carboxylic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(cyclohexene-1-carboxylic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(cyclohexene-1-carboxylic acid) is O=C(O)C1=CCCCC1.O=C(O)C1=CCCCC1.O=C(O)C1=CCCCC1.O=C(O)C1=CCCCC1.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(cyclohexene-1-carboxylic acid)?
The InChIKey is OPLVIEMRWXZKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H10O2.C5H12O4/c4*8-7(9)6-4-2-1-3-5-6;6-1-5(2-7,3-8)4-9/h4*4H,1-3,5H2,(H,8,9);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(cyclohexene-1-carboxylic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(cyclohexene-1-carboxylic acid) has a molecular weight of 640.77 g/mol, XLogP of 4.23, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(cyclohexene-1-carboxylic acid) is sourced from PubChem (CID 69176764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).