3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid

C22H30O7 — CID 85267789

IUPAC3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid
SMILESCC(C=CC(=O)OC1C=CC(=O)OC1C=CC(=O)O)=CC(C)CCCCC(C)O
InChIInChI=1S/C22H30O7/c1-15(6-4-5-7-17(3)23)14-16(2)8-12-21(26)29-19-10-13-22(27)28-18(19)9-11-20(24)25/h8-15,17-19,23H,4-7H2,1-3H3,(H,24,25)
InChIKeyJDUDUAQYAOKPNE-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.10
Rot. Bonds11

About 3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid

3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid (PubChem CID 85267789) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid
PubChem CID85267789
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid
SMILESCC(C=CC(=O)OC1C=CC(=O)OC1C=CC(=O)O)=CC(C)CCCCC(C)O
InChIInChI=1S/C22H30O7/c1-15(6-4-5-7-17(3)23)14-16(2)8-12-21(26)29-19-10-13-22(27)28-18(19)9-11-20(24)25/h8-15,17-19,23H,4-7H2,1-3H3,(H,24,25)
InChIKeyJDUDUAQYAOKPNE-UHFFFAOYSA-N
XLogP3.10
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid (CID 85267789) is 3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid is CC(C=CC(=O)OC1C=CC(=O)OC1C=CC(=O)O)=CC(C)CCCCC(C)O.
What is the InChIKey of 3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid?
The InChIKey is JDUDUAQYAOKPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O7/c1-15(6-4-5-7-17(3)23)14-16(2)8-12-21(26)29-19-10-13-22(27)28-18(19)9-11-20(24)25/h8-15,17-19,23H,4-7H2,1-3H3,(H,24,25).
What are the key properties of 3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid?
3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid has a molecular weight of 406.48 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(11-hydroxy-4,6-dimethyldodeca-2,4-dienoyl)oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid is sourced from PubChem (CID 85267789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).