3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one

C22H28O5 — CID 54690547

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one
SMILESCC(C)=CCC/C(C)=C/COc1c(O)c2cccc(OC(C)C)c2oc1=O
InChIInChI=1S/C22H28O5/c1-14(2)8-6-9-16(5)12-13-25-21-19(23)17-10-7-11-18(26-15(3)4)20(17)27-22(21)24/h7-8,10-12,15,23H,6,9,13H2,1-5H3/b16-12+
InChIKeyVTMXOKGYJDJAMV-FOWTUZBSSA-N
MW372.46 g/mol
LogP5.36
Rot. Bonds8

About 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one (PubChem CID 54690547) 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-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one
PubChem CID54690547
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one
SMILESCC(C)=CCC/C(C)=C/COc1c(O)c2cccc(OC(C)C)c2oc1=O
InChIInChI=1S/C22H28O5/c1-14(2)8-6-9-16(5)12-13-25-21-19(23)17-10-7-11-18(26-15(3)4)20(17)27-22(21)24/h7-8,10-12,15,23H,6,9,13H2,1-5H3/b16-12+
InChIKeyVTMXOKGYJDJAMV-FOWTUZBSSA-N
XLogP5.36
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one
CID 19929973
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
CID 90830522
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-hydroxy-4-propan-2-yloxychromen-2-one
CID 19929558
4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one
CID 54489043
8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one
CID 19929290
3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
CID 54734730
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-propan-2-yloxychromen-2-one
CID 54690511
4-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-propan-2-yloxychromen-2-one
CID 54572271
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54732108
8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54047485
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
CID 174466472
3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one
CID 54236777

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one (CID 54690547) is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one is CC(C)=CCC/C(C)=C/COc1c(O)c2cccc(OC(C)C)c2oc1=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one?
The InChIKey is VTMXOKGYJDJAMV-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H28O5/c1-14(2)8-6-9-16(5)12-13-25-21-19(23)17-10-7-11-18(26-15(3)4)20(17)27-22(21)24/h7-8,10-12,15,23H,6,9,13H2,1-5H3/b16-12+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one?
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one has a molecular weight of 372.46 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one is sourced from PubChem (CID 54690547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).