5,5-bis(hydroxymethyl)nona-1,3,6,8-tetraene-4,6-diol

C11H16O4 — CID 86734209

IUPAC5,5-bis(hydroxymethyl)nona-1,3,6,8-tetraene-4,6-diol
SMILESC=CC=C(O)C(CO)(CO)C(O)=CC=C
InChIInChI=1S/C11H16O4/c1-3-5-9(14)11(7-12,8-13)10(15)6-4-2/h3-6,12-15H,1-2,7-8H2
InChIKeyAZZDPFVTPYUQNK-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.21
Rot. Bonds6

About 5,5-bis(hydroxymethyl)nona-1,3,6,8-tetraene-4,6-diol

5,5-bis(hydroxymethyl)nona-1,3,6,8-tetraene-4,6-diol (PubChem CID 86734209) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 5,5-bis(hydroxymethyl)nona-1,3,6,8-tetraene-4,6-diol.

Molecular Properties

Compound Name5,5-bis(hydroxymethyl)nona-1,3,6,8-tetraene-4,6-diol
PubChem CID86734209
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name5,5-bis(hydroxymethyl)nona-1,3,6,8-tetraene-4,6-diol
SMILESC=CC=C(O)C(CO)(CO)C(O)=CC=C
InChIInChI=1S/C11H16O4/c1-3-5-9(14)11(7-12,8-13)10(15)6-4-2/h3-6,12-15H,1-2,7-8H2
InChIKeyAZZDPFVTPYUQNK-UHFFFAOYSA-N
XLogP1.21
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(hydroxymethyl)nona-1,3,6,8-tetraene-4,6-diol?
The IUPAC name of 5,5-bis(hydroxymethyl)nona-1,3,6,8-tetraene-4,6-diol (CID 86734209) is 5,5-bis(hydroxymethyl)nona-1,3,6,8-tetraene-4,6-diol.
What is the SMILES notation for 5,5-bis(hydroxymethyl)nona-1,3,6,8-tetraene-4,6-diol?
The canonical SMILES for 5,5-bis(hydroxymethyl)nona-1,3,6,8-tetraene-4,6-diol is C=CC=C(O)C(CO)(CO)C(O)=CC=C.
What is the InChIKey of 5,5-bis(hydroxymethyl)nona-1,3,6,8-tetraene-4,6-diol?
The InChIKey is AZZDPFVTPYUQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-5-9(14)11(7-12,8-13)10(15)6-4-2/h3-6,12-15H,1-2,7-8H2.
What are the key properties of 5,5-bis(hydroxymethyl)nona-1,3,6,8-tetraene-4,6-diol?
5,5-bis(hydroxymethyl)nona-1,3,6,8-tetraene-4,6-diol has a molecular weight of 212.25 g/mol, XLogP of 1.21, 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)nona-1,3,6,8-tetraene-4,6-diol is sourced from PubChem (CID 86734209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).