5,5-bis(hydroxymethyl)hex-1-ene-1,6-diol

C8H16O4 — CID 175176918

IUPAC5,5-bis(hydroxymethyl)hex-1-ene-1,6-diol
SMILESOC=CCCC(CO)(CO)CO
InChIInChI=1S/C8H16O4/c9-4-2-1-3-8(5-10,6-11)7-12/h2,4,9-12H,1,3,5-7H2
InChIKeyWLGGUNKSUBNUBP-UHFFFAOYSA-N
MW176.21 g/mol
LogP-0.20
Rot. Bonds6

About 5,5-bis(hydroxymethyl)hex-1-ene-1,6-diol

5,5-bis(hydroxymethyl)hex-1-ene-1,6-diol (PubChem CID 175176918) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 5,5-bis(hydroxymethyl)hex-1-ene-1,6-diol.

Molecular Properties

Compound Name5,5-bis(hydroxymethyl)hex-1-ene-1,6-diol
PubChem CID175176918
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name5,5-bis(hydroxymethyl)hex-1-ene-1,6-diol
SMILESOC=CCCC(CO)(CO)CO
InChIInChI=1S/C8H16O4/c9-4-2-1-3-8(5-10,6-11)7-12/h2,4,9-12H,1,3,5-7H2
InChIKeyWLGGUNKSUBNUBP-UHFFFAOYSA-N
XLogP-0.20
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(hydroxymethyl)pentane-1,5-diol
CID 22166298
(E)-hexadec-1-ene-1,16-diol
CID 57427575
heptadec-1-ene-1,17-diol
CID 142730253
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547
2-but-3-enyl-2-ethylhex-5-en-1-ol
CID 159922926
2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol
CID 11521477
sodium;(E)-hept-1-ene-1,7-diol;hydride
CID 174548415
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);zinc
CID 175286954
actinium;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 18715964
5-hydroxypent-4-enal
CID 174674812
(Z)-5-hydroxypent-4-enal
CID 142394986
acetic acid;but-1-ene-1,4-diol
CID 57358224

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(hydroxymethyl)hex-1-ene-1,6-diol?
The IUPAC name of 5,5-bis(hydroxymethyl)hex-1-ene-1,6-diol (CID 175176918) is 5,5-bis(hydroxymethyl)hex-1-ene-1,6-diol.
What is the SMILES notation for 5,5-bis(hydroxymethyl)hex-1-ene-1,6-diol?
The canonical SMILES for 5,5-bis(hydroxymethyl)hex-1-ene-1,6-diol is OC=CCCC(CO)(CO)CO.
What is the InChIKey of 5,5-bis(hydroxymethyl)hex-1-ene-1,6-diol?
The InChIKey is WLGGUNKSUBNUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c9-4-2-1-3-8(5-10,6-11)7-12/h2,4,9-12H,1,3,5-7H2.
What are the key properties of 5,5-bis(hydroxymethyl)hex-1-ene-1,6-diol?
5,5-bis(hydroxymethyl)hex-1-ene-1,6-diol has a molecular weight of 176.21 g/mol, XLogP of -0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(hydroxymethyl)hex-1-ene-1,6-diol is sourced from PubChem (CID 175176918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).