3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one

C22H28O5 — CID 174466472

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)c2cccc(OCCCO)c2oc1=O
InChIInChI=1S/C22H28O5/c1-15(2)7-4-8-16(3)11-12-18-20(24)17-9-5-10-19(26-14-6-13-23)21(17)27-22(18)25/h5,7,9-11,23-24H,4,6,8,12-14H2,1-3H3/b16-11+
InChIKeyZEZZBJMOIWUNDL-LFIBNONCSA-N
MW372.46 g/mol
LogP4.49
Rot. Bonds9

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one (PubChem CID 174466472) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
PubChem CID174466472
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)c2cccc(OCCCO)c2oc1=O
InChIInChI=1S/C22H28O5/c1-15(2)7-4-8-16(3)11-12-18-20(24)17-9-5-10-19(26-14-6-13-23)21(17)27-22(18)25/h5,7,9-11,23-24H,4,6,8,12-14H2,1-3H3/b16-11+
InChIKeyZEZZBJMOIWUNDL-LFIBNONCSA-N
XLogP4.49
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one 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-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one (CID 174466472) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one is CC(C)=CCC/C(C)=C/Cc1c(O)c2cccc(OCCCO)c2oc1=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one?
The InChIKey is ZEZZBJMOIWUNDL-LFIBNONCSA-N. The full InChI is InChI=1S/C22H28O5/c1-15(2)7-4-8-16(3)11-12-18-20(24)17-9-5-10-19(26-14-6-13-23)21(17)27-22(18)25/h5,7,9-11,23-24H,4,6,8,12-14H2,1-3H3/b16-11+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one has a molecular weight of 372.46 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one is sourced from PubChem (CID 174466472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).