5,5-bis(hydroxymethyl)-3,7-dimethylnona-3,6-diene-4,6-diol

C13H24O4 — CID 122583490

IUPAC5,5-bis(hydroxymethyl)-3,7-dimethylnona-3,6-diene-4,6-diol
SMILESCCC(C)=C(O)C(CO)(CO)C(O)=C(C)CC
InChIInChI=1S/C13H24O4/c1-5-9(3)11(16)13(7-14,8-15)12(17)10(4)6-2/h14-17H,5-8H2,1-4H3
InChIKeySMYYHUKZVFEJGF-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.44
Rot. Bonds6

About 5,5-bis(hydroxymethyl)-3,7-dimethylnona-3,6-diene-4,6-diol

5,5-bis(hydroxymethyl)-3,7-dimethylnona-3,6-diene-4,6-diol (PubChem CID 122583490) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 5,5-bis(hydroxymethyl)-3,7-dimethylnona-3,6-diene-4,6-diol.

Molecular Properties

Compound Name5,5-bis(hydroxymethyl)-3,7-dimethylnona-3,6-diene-4,6-diol
PubChem CID122583490
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name5,5-bis(hydroxymethyl)-3,7-dimethylnona-3,6-diene-4,6-diol
SMILESCCC(C)=C(O)C(CO)(CO)C(O)=C(C)CC
InChIInChI=1S/C13H24O4/c1-5-9(3)11(16)13(7-14,8-15)12(17)10(4)6-2/h14-17H,5-8H2,1-4H3
InChIKeySMYYHUKZVFEJGF-UHFFFAOYSA-N
XLogP2.44
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(hydroxymethyl)-3,7-dimethylnona-3,6-diene-4,6-diol?
The IUPAC name of 5,5-bis(hydroxymethyl)-3,7-dimethylnona-3,6-diene-4,6-diol (CID 122583490) is 5,5-bis(hydroxymethyl)-3,7-dimethylnona-3,6-diene-4,6-diol.
What is the SMILES notation for 5,5-bis(hydroxymethyl)-3,7-dimethylnona-3,6-diene-4,6-diol?
The canonical SMILES for 5,5-bis(hydroxymethyl)-3,7-dimethylnona-3,6-diene-4,6-diol is CCC(C)=C(O)C(CO)(CO)C(O)=C(C)CC.
What is the InChIKey of 5,5-bis(hydroxymethyl)-3,7-dimethylnona-3,6-diene-4,6-diol?
The InChIKey is SMYYHUKZVFEJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-9(3)11(16)13(7-14,8-15)12(17)10(4)6-2/h14-17H,5-8H2,1-4H3.
What are the key properties of 5,5-bis(hydroxymethyl)-3,7-dimethylnona-3,6-diene-4,6-diol?
5,5-bis(hydroxymethyl)-3,7-dimethylnona-3,6-diene-4,6-diol has a molecular weight of 244.33 g/mol, XLogP of 2.44, 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)-3,7-dimethylnona-3,6-diene-4,6-diol is sourced from PubChem (CID 122583490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).