5,6-dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid

C10H14O5 — CID 175392305

IUPAC5,6-dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid
SMILESC=CC(=O)C(O)C(O)CC=C(C)C(=O)O
InChIInChI=1S/C10H14O5/c1-3-7(11)9(13)8(12)5-4-6(2)10(14)15/h3-4,8-9,12-13H,1,5H2,2H3,(H,14,15)
InChIKeyCUMFLNLZGKSTNB-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.12
Rot. Bonds6

About 5,6-dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid

5,6-dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid (PubChem CID 175392305) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 5,6-dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid.

Molecular Properties

Compound Name5,6-dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid
PubChem CID175392305
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name5,6-dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid
SMILESC=CC(=O)C(O)C(O)CC=C(C)C(=O)O
InChIInChI=1S/C10H14O5/c1-3-7(11)9(13)8(12)5-4-6(2)10(14)15/h3-4,8-9,12-13H,1,5H2,2H3,(H,14,15)
InChIKeyCUMFLNLZGKSTNB-UHFFFAOYSA-N
XLogP-0.12
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid?
The IUPAC name of 5,6-dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid (CID 175392305) is 5,6-dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid.
What is the SMILES notation for 5,6-dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid?
The canonical SMILES for 5,6-dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid is C=CC(=O)C(O)C(O)CC=C(C)C(=O)O.
What is the InChIKey of 5,6-dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid?
The InChIKey is CUMFLNLZGKSTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-3-7(11)9(13)8(12)5-4-6(2)10(14)15/h3-4,8-9,12-13H,1,5H2,2H3,(H,14,15).
What are the key properties of 5,6-dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid?
5,6-dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2-methyl-7-oxonona-2,8-dienoic acid is sourced from PubChem (CID 175392305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).