2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H28O6 — CID 18688993

IUPAC2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C\COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H28O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-7-
InChIKeyRMMXLHZEVYNSJO-XFFZJAGNSA-N
MW316.39 g/mol
LogP0.50
Rot. Bonds7

About 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 18688993) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID18688993
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C\COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C16H28O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-7-
InChIKeyRMMXLHZEVYNSJO-XFFZJAGNSA-N
XLogP0.50
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 50.50
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-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 18688993) is 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)=CCC/C(C)=C\COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RMMXLHZEVYNSJO-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H28O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-7-.
What are the key properties of 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 316.39 g/mol, XLogP of 0.50, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 18688993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).