6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C16H26O7 — CID 171115203

IUPAC6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)=CCC/C(C)=C\COC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C16H26O7/c1-9(2)5-4-6-10(3)7-8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h5,7,11-14,16-19H,4,6,8H2,1-3H3,(H,20,21)/b10-7-
InChIKeyXJJHWRIXQMBBGX-YFHOEESVSA-N
MW330.38 g/mol
LogP0.59
Rot. Bonds7

About 6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171115203) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is 6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID171115203
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)=CCC/C(C)=C\COC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C16H26O7/c1-9(2)5-4-6-10(3)7-8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h5,7,11-14,16-19H,4,6,8H2,1-3H3,(H,20,21)/b10-7-
InChIKeyXJJHWRIXQMBBGX-YFHOEESVSA-N
XLogP0.59
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.59
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 6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171115203) is 6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)=CCC/C(C)=C\COC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is XJJHWRIXQMBBGX-YFHOEESVSA-N. The full InChI is InChI=1S/C16H26O7/c1-9(2)5-4-6-10(3)7-8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h5,7,11-14,16-19H,4,6,8H2,1-3H3,(H,20,21)/b10-7-.
What are the key properties of 6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 0.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171115203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).