cyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

C17H34O9 — CID 122611359

IUPACcyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESO=C(O)C1CCCCC1.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7.C7H12O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;8-7(9)6-4-2-1-3-5-6/h11-16H,1-8H2;6H,1-5H2,(H,8,9)
InChIKeyLHNXZZBAXFAYOH-UHFFFAOYSA-N
MW382.45 g/mol
LogP-1.42
Rot. Bonds11

About cyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

cyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 122611359) has the molecular formula C17H34O9 and a molecular weight of 382.45 g/mol. Its IUPAC name is cyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Namecyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID122611359
Molecular FormulaC17H34O9
Molecular Weight382.45 g/mol
Exact Mass382.22
IUPAC Namecyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESO=C(O)C1CCCCC1.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7.C7H12O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;8-7(9)6-4-2-1-3-5-6/h11-16H,1-8H2;6H,1-5H2,(H,8,9)
InChIKeyLHNXZZBAXFAYOH-UHFFFAOYSA-N
XLogP-1.42
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.45
LogP ≤ 5-1.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 53471629
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Frequently Asked Questions

What is the IUPAC name of cyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of cyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 122611359) is cyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for cyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for cyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is O=C(O)C1CCCCC1.OCC(CO)(CO)COCC(CO)(CO)CO.
What is the InChIKey of cyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is LHNXZZBAXFAYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.C7H12O2/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;8-7(9)6-4-2-1-3-5-6/h11-16H,1-8H2;6H,1-5H2,(H,8,9).
What are the key properties of cyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
cyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 382.45 g/mol, XLogP of -1.42, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarboxylic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 122611359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).