1,2-bis(hydroxymethyl)cyclohexane-1,2-diol

C8H16O4 — CID 154235740

IUPAC1,2-bis(hydroxymethyl)cyclohexane-1,2-diol
SMILESOCC1(O)CCCCC1(O)CO
InChIInChI=1S/C8H16O4/c9-5-7(11)3-1-2-4-8(7,12)6-10/h9-12H,1-6H2
InChIKeyPHEYSFTXCOCBLI-UHFFFAOYSA-N
MW176.21 g/mol
LogP-0.99
Rot. Bonds2

About 1,2-bis(hydroxymethyl)cyclohexane-1,2-diol

1,2-bis(hydroxymethyl)cyclohexane-1,2-diol (PubChem CID 154235740) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 1,2-bis(hydroxymethyl)cyclohexane-1,2-diol.

Molecular Properties

Compound Name1,2-bis(hydroxymethyl)cyclohexane-1,2-diol
PubChem CID154235740
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name1,2-bis(hydroxymethyl)cyclohexane-1,2-diol
SMILESOCC1(O)CCCCC1(O)CO
InChIInChI=1S/C8H16O4/c9-5-7(11)3-1-2-4-8(7,12)6-10/h9-12H,1-6H2
InChIKeyPHEYSFTXCOCBLI-UHFFFAOYSA-N
XLogP-0.99
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(hydroxymethyl)cyclohexane-1,2-diol?
The IUPAC name of 1,2-bis(hydroxymethyl)cyclohexane-1,2-diol (CID 154235740) is 1,2-bis(hydroxymethyl)cyclohexane-1,2-diol.
What is the SMILES notation for 1,2-bis(hydroxymethyl)cyclohexane-1,2-diol?
The canonical SMILES for 1,2-bis(hydroxymethyl)cyclohexane-1,2-diol is OCC1(O)CCCCC1(O)CO.
What is the InChIKey of 1,2-bis(hydroxymethyl)cyclohexane-1,2-diol?
The InChIKey is PHEYSFTXCOCBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c9-5-7(11)3-1-2-4-8(7,12)6-10/h9-12H,1-6H2.
What are the key properties of 1,2-bis(hydroxymethyl)cyclohexane-1,2-diol?
1,2-bis(hydroxymethyl)cyclohexane-1,2-diol has a molecular weight of 176.21 g/mol, XLogP of -0.99, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(hydroxymethyl)cyclohexane-1,2-diol is sourced from PubChem (CID 154235740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).