1-[3,3-bis(hydroxymethyl)cyclohexyl]propane-1,3-diol

C11H22O4 — CID 175237317

IUPAC1-[3,3-bis(hydroxymethyl)cyclohexyl]propane-1,3-diol
SMILESOCCC(O)C1CCCC(CO)(CO)C1
InChIInChI=1S/C11H22O4/c12-5-3-10(15)9-2-1-4-11(6-9,7-13)8-14/h9-10,12-15H,1-8H2
InChIKeyLYZLUZDYPPCTGL-UHFFFAOYSA-N
MW218.29 g/mol
LogP-0.11
Rot. Bonds5

About 1-[3,3-bis(hydroxymethyl)cyclohexyl]propane-1,3-diol

1-[3,3-bis(hydroxymethyl)cyclohexyl]propane-1,3-diol (PubChem CID 175237317) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 1-[3,3-bis(hydroxymethyl)cyclohexyl]propane-1,3-diol.

Molecular Properties

Compound Name1-[3,3-bis(hydroxymethyl)cyclohexyl]propane-1,3-diol
PubChem CID175237317
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name1-[3,3-bis(hydroxymethyl)cyclohexyl]propane-1,3-diol
SMILESOCCC(O)C1CCCC(CO)(CO)C1
InChIInChI=1S/C11H22O4/c12-5-3-10(15)9-2-1-4-11(6-9,7-13)8-14/h9-10,12-15H,1-8H2
InChIKeyLYZLUZDYPPCTGL-UHFFFAOYSA-N
XLogP-0.11
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexyl-1-(3,3-difluorocyclohexyl)ethanol
CID 114215735
1-cyclohexylheptane-1,7-diol
CID 67923944
1-cyclohexyldodecane-1,12-diol
CID 11161921
1-(3,3-difluorocyclohexyl)-3,5-dimethylhexan-1-ol
CID 114215688
[1-[[bis(3-methylbutyl)amino]methyl]-3-methylcyclohexyl]methanol
CID 107871199
1-(3,3-difluorocyclohexyl)-2-(oxan-4-yl)ethanol
CID 114215722
[1-[(1-cyclopentylethylamino)methyl]cyclohexyl]methanol
CID 81419658
[1-[1-(hydroxymethyl)cycloundecyl]cycloundecyl]methanol
CID 22328250
[1-(cyclopropylamino)-3-propan-2-ylcyclohexyl]methanol
CID 107450341
2-[2,2-difluoroethyl-[[1-(hydroxymethyl)-3-methylcyclohexyl]methyl]amino]ethanol
CID 107487176
4-methyl-1-(1-methyl-3-bicyclo[3.3.1]nonanyl)pentan-1-ol
CID 139393131
(1R)-1-cyclohexylethane-1,2-diol
CID 11789331

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-bis(hydroxymethyl)cyclohexyl]propane-1,3-diol?
The IUPAC name of 1-[3,3-bis(hydroxymethyl)cyclohexyl]propane-1,3-diol (CID 175237317) is 1-[3,3-bis(hydroxymethyl)cyclohexyl]propane-1,3-diol.
What is the SMILES notation for 1-[3,3-bis(hydroxymethyl)cyclohexyl]propane-1,3-diol?
The canonical SMILES for 1-[3,3-bis(hydroxymethyl)cyclohexyl]propane-1,3-diol is OCCC(O)C1CCCC(CO)(CO)C1.
What is the InChIKey of 1-[3,3-bis(hydroxymethyl)cyclohexyl]propane-1,3-diol?
The InChIKey is LYZLUZDYPPCTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c12-5-3-10(15)9-2-1-4-11(6-9,7-13)8-14/h9-10,12-15H,1-8H2.
What are the key properties of 1-[3,3-bis(hydroxymethyl)cyclohexyl]propane-1,3-diol?
1-[3,3-bis(hydroxymethyl)cyclohexyl]propane-1,3-diol has a molecular weight of 218.29 g/mol, XLogP of -0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(hydroxymethyl)cyclohexyl]propane-1,3-diol is sourced from PubChem (CID 175237317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).