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

C23H30O5 — CID 19929290

IUPAC8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one
SMILESCOc1c(OC(C)C)c(=O)oc2c(OC/C=C(\C)CCC=C(C)C)cccc12
InChIInChI=1S/C23H30O5/c1-15(2)9-7-10-17(5)13-14-26-19-12-8-11-18-20(19)28-23(24)22(21(18)25-6)27-16(3)4/h8-9,11-13,16H,7,10,14H2,1-6H3/b17-13+
InChIKeyPVCXKNABDSHQKL-GHRIWEEISA-N
MW386.49 g/mol
LogP5.66
Rot. Bonds9

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

8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one (PubChem CID 19929290) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one.

Molecular Properties

Compound Name8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one
PubChem CID19929290
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one
SMILESCOc1c(OC(C)C)c(=O)oc2c(OC/C=C(\C)CCC=C(C)C)cccc12
InChIInChI=1S/C23H30O5/c1-15(2)9-7-10-17(5)13-14-26-19-12-8-11-18-20(19)28-23(24)22(21(18)25-6)27-16(3)4/h8-9,11-13,16H,7,10,14H2,1-6H3/b17-13+
InChIKeyPVCXKNABDSHQKL-GHRIWEEISA-N
XLogP5.66
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one with MolForge

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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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-hydroxy-4-propan-2-yloxychromen-2-one
CID 19929558
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one
CID 54690547
4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one
CID 54489043
4-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-propan-2-yloxychromen-2-one
CID 54572271
8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54047485
4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one
CID 22854217
7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one
CID 54370858
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
CID 90830522
4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one
CID 19928856
[3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate
CID 19929364
[8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate
CID 54188126

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one?
The IUPAC name of 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one (CID 19929290) is 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one.
What is the SMILES notation for 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one?
The canonical SMILES for 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one is COc1c(OC(C)C)c(=O)oc2c(OC/C=C(\C)CCC=C(C)C)cccc12.
What is the InChIKey of 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one?
The InChIKey is PVCXKNABDSHQKL-GHRIWEEISA-N. The full InChI is InChI=1S/C23H30O5/c1-15(2)9-7-10-17(5)13-14-26-19-12-8-11-18-20(19)28-23(24)22(21(18)25-6)27-16(3)4/h8-9,11-13,16H,7,10,14H2,1-6H3/b17-13+.
What are the key properties of 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one?
8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one has a molecular weight of 386.49 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one is sourced from PubChem (CID 19929290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).