2-(3,7-dimethyloct-6-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C16H30O6 — CID 14239337

IUPAC2-(3,7-dimethyloct-6-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H30O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,11-20H,4,6-9H2,1-3H3
InChIKeyBGAILLKFXBSPRD-UHFFFAOYSA-N
MW318.41 g/mol
LogP0.58
Rot. Bonds8

About 2-(3,7-dimethyloct-6-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

2-(3,7-dimethyloct-6-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 14239337) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-(3,7-dimethyloct-6-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(3,7-dimethyloct-6-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID14239337
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Name2-(3,7-dimethyloct-6-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H30O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,11-20H,4,6-9H2,1-3H3
InChIKeyBGAILLKFXBSPRD-UHFFFAOYSA-N
XLogP0.58
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyloct-6-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-(3,7-dimethyloct-6-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 14239337) is 2-(3,7-dimethyloct-6-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(3,7-dimethyloct-6-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(3,7-dimethyloct-6-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)=CCCC(C)CCOC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(3,7-dimethyloct-6-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BGAILLKFXBSPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,11-20H,4,6-9H2,1-3H3.
What are the key properties of 2-(3,7-dimethyloct-6-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
2-(3,7-dimethyloct-6-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 318.41 g/mol, XLogP of 0.58, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyloct-6-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 14239337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).