4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione

C11H16O5 — CID 22245213

IUPAC4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione
SMILESC=C(C)C(=O)C(O)C(O)C(O)C(=O)C(=C)C
InChIInChI=1S/C11H16O5/c1-5(2)7(12)9(14)11(16)10(15)8(13)6(3)4/h9-11,14-16H,1,3H2,2,4H3
InChIKeyWKXVNGPFLMTDNL-UHFFFAOYSA-N
MW228.24 g/mol
LogP-0.64
Rot. Bonds6

About 4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione

4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione (PubChem CID 22245213) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione.

Molecular Properties

Compound Name4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione
PubChem CID22245213
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione
SMILESC=C(C)C(=O)C(O)C(O)C(O)C(=O)C(=C)C
InChIInChI=1S/C11H16O5/c1-5(2)7(12)9(14)11(16)10(15)8(13)6(3)4/h9-11,14-16H,1,3H2,2,4H3
InChIKeyWKXVNGPFLMTDNL-UHFFFAOYSA-N
XLogP-0.64
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-ethyl-2-methylhex-1-en-3-one
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4-[hydroxy-[[1-hydroxy-4-methyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,6-dimethylhepta-1,6-diene-3,5-dione
CID 156761497
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bis(2-methylprop-2-enoate);samarium
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gadolinium(3+);tris(2-methylprop-2-enoate)
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hexakis(2-methylprop-2-enoate);molybdenum
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2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one
CID 88747300
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CID 169221844

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione?
The IUPAC name of 4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione (CID 22245213) is 4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione.
What is the SMILES notation for 4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione?
The canonical SMILES for 4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione is C=C(C)C(=O)C(O)C(O)C(O)C(=O)C(=C)C.
What is the InChIKey of 4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione?
The InChIKey is WKXVNGPFLMTDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-5(2)7(12)9(14)11(16)10(15)8(13)6(3)4/h9-11,14-16H,1,3H2,2,4H3.
What are the key properties of 4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione?
4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione has a molecular weight of 228.24 g/mol, XLogP of -0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione is sourced from PubChem (CID 22245213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).