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

C22H28O5 — CID 19929034

IUPAC7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one
SMILESCC(C)=CCC/C(C)=C/COc1ccc2c(OC(C)C)c(O)c(=O)oc2c1
InChIInChI=1S/C22H28O5/c1-14(2)7-6-8-16(5)11-12-25-17-9-10-18-19(13-17)27-22(24)20(23)21(18)26-15(3)4/h7,9-11,13,15,23H,6,8,12H2,1-5H3/b16-11+
InChIKeyGKEWEZCUOCFZSC-LFIBNONCSA-N
MW372.46 g/mol
LogP5.36
Rot. Bonds8

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

7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one (PubChem CID 19929034) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one.

Molecular Properties

Compound Name7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one
PubChem CID19929034
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one
SMILESCC(C)=CCC/C(C)=C/COc1ccc2c(OC(C)C)c(O)c(=O)oc2c1
InChIInChI=1S/C22H28O5/c1-14(2)7-6-8-16(5)11-12-25-17-9-10-18-19(13-17)27-22(24)20(23)21(18)26-15(3)4/h7,9-11,13,15,23H,6,8,12H2,1-5H3/b16-11+
InChIKeyGKEWEZCUOCFZSC-LFIBNONCSA-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

7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one
CID 54370858
[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate
CID 19928824
[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate
CID 54151159
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-propan-2-yloxychromen-2-one
CID 54690511
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-propan-2-yloxychromen-2-one
CID 19929746
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one
CID 54690482
4-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-propan-2-yloxychromen-2-one
CID 54572271
3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one
CID 54738951
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one
CID 19929896
4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one
CID 54459548
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-hydroxy-4-propan-2-yloxychromen-2-one
CID 19929558

Frequently Asked Questions

What is the IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one?
The IUPAC name of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one (CID 19929034) is 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one.
What is the SMILES notation for 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one?
The canonical SMILES for 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one is CC(C)=CCC/C(C)=C/COc1ccc2c(OC(C)C)c(O)c(=O)oc2c1.
What is the InChIKey of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one?
The InChIKey is GKEWEZCUOCFZSC-LFIBNONCSA-N. The full InChI is InChI=1S/C22H28O5/c1-14(2)7-6-8-16(5)11-12-25-17-9-10-18-19(13-17)27-22(24)20(23)21(18)26-15(3)4/h7,9-11,13,15,23H,6,8,12H2,1-5H3/b16-11+.
What are the key properties of 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one?
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-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 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-4-propan-2-yloxychromen-2-one is sourced from PubChem (CID 19929034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).