3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid

C13H22O4 — CID 123831160

IUPAC3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid
SMILESC=CC=CC(OC)C(C)C(OC)C(C)C(=O)O
InChIInChI=1S/C13H22O4/c1-6-7-8-11(16-4)9(2)12(17-5)10(3)13(14)15/h6-12H,1H2,2-5H3,(H,14,15)
InChIKeyTZALWHMWDPOZRF-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.12
Rot. Bonds8

About 3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid

3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid (PubChem CID 123831160) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid.

Molecular Properties

Compound Name3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid
PubChem CID123831160
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid
SMILESC=CC=CC(OC)C(C)C(OC)C(C)C(=O)O
InChIInChI=1S/C13H22O4/c1-6-7-8-11(16-4)9(2)12(17-5)10(3)13(14)15/h6-12H,1H2,2-5H3,(H,14,15)
InChIKeyTZALWHMWDPOZRF-UHFFFAOYSA-N
XLogP2.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Paenimacrolidin
CID 46235501
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CID 75181288
4-Hydroxy-3,5-dimethyl-6-(3-methylpent-1-enyl)oxan-2-one
CID 76418366
CID 101542392
CID 101542392
3-hydroxy-8-((E)-10-hydroxy-10-methylpentenyl)-2,4-dimethyltetrahydropyranone
CID 139587256
4-Hydroxy-6-(3-hydroxy-3-methylpent-1-enyl)-3,5-dimethyloxan-2-one
CID 162924761
dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate
CID 11264353
Dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate
CID 12846345
dimethyl 2-[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
CID 11207576
dimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate
CID 134944864
diethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
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methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate
CID 135045397

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid?
The IUPAC name of 3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid (CID 123831160) is 3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid.
What is the SMILES notation for 3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid?
The canonical SMILES for 3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid is C=CC=CC(OC)C(C)C(OC)C(C)C(=O)O.
What is the InChIKey of 3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid?
The InChIKey is TZALWHMWDPOZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-7-8-11(16-4)9(2)12(17-5)10(3)13(14)15/h6-12H,1H2,2-5H3,(H,14,15).
What are the key properties of 3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid?
3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid has a molecular weight of 242.31 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-2,4-dimethylnona-6,8-dienoic acid is sourced from PubChem (CID 123831160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).