3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid

C11H20O6 — CID 54302671

IUPAC3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid
SMILESCOC(C(=O)O)C(O)C(O)C(O)C=CC(C)C
InChIInChI=1S/C11H20O6/c1-6(2)4-5-7(12)8(13)9(14)10(17-3)11(15)16/h4-10,12-14H,1-3H3,(H,15,16)
InChIKeySFIOXKMSAWXQKS-UHFFFAOYSA-N
MW248.27 g/mol
LogP-0.62
Rot. Bonds7

About 3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid

3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid (PubChem CID 54302671) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is 3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid
PubChem CID54302671
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid
SMILESCOC(C(=O)O)C(O)C(O)C(O)C=CC(C)C
InChIInChI=1S/C11H20O6/c1-6(2)4-5-7(12)8(13)9(14)10(17-3)11(15)16/h4-10,12-14H,1-3H3,(H,15,16)
InChIKeySFIOXKMSAWXQKS-UHFFFAOYSA-N
XLogP-0.62
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid?
The IUPAC name of 3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid (CID 54302671) is 3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid.
What is the SMILES notation for 3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid?
The canonical SMILES for 3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid is COC(C(=O)O)C(O)C(O)C(O)C=CC(C)C.
What is the InChIKey of 3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid?
The InChIKey is SFIOXKMSAWXQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6/c1-6(2)4-5-7(12)8(13)9(14)10(17-3)11(15)16/h4-10,12-14H,1-3H3,(H,15,16).
What are the key properties of 3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid?
3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid has a molecular weight of 248.27 g/mol, XLogP of -0.62, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoic acid is sourced from PubChem (CID 54302671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).