[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate

C24H30O6 — CID 19928824

IUPAC[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate
SMILESCC(=O)Oc1c(OC(C)C)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2oc1=O
InChIInChI=1S/C24H30O6/c1-15(2)8-7-9-17(5)12-13-27-19-10-11-20-21(14-19)30-24(26)23(29-18(6)25)22(20)28-16(3)4/h8,10-12,14,16H,7,9,13H2,1-6H3/b17-12+
InChIKeyQWPMUKVDGBVXQG-SFQUDFHCSA-N
MW414.50 g/mol
LogP5.58
Rot. Bonds9

About [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate

[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate (PubChem CID 19928824) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate.

Molecular Properties

Compound Name[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate
PubChem CID19928824
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate
SMILESCC(=O)Oc1c(OC(C)C)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2oc1=O
InChIInChI=1S/C24H30O6/c1-15(2)8-7-9-17(5)12-13-27-19-10-11-20-21(14-19)30-24(26)23(29-18(6)25)22(20)28-16(3)4/h8,10-12,14,16H,7,9,13H2,1-6H3/b17-12+
InChIKeyQWPMUKVDGBVXQG-SFQUDFHCSA-N
XLogP5.58
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate?
The IUPAC name of [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate (CID 19928824) is [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate.
What is the SMILES notation for [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate?
The canonical SMILES for [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate is CC(=O)Oc1c(OC(C)C)c2ccc(OC/C=C(\C)CCC=C(C)C)cc2oc1=O.
What is the InChIKey of [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate?
The InChIKey is QWPMUKVDGBVXQG-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H30O6/c1-15(2)8-7-9-17(5)12-13-27-19-10-11-20-21(14-19)30-24(26)23(29-18(6)25)22(20)28-16(3)4/h8,10-12,14,16H,7,9,13H2,1-6H3/b17-12+.
What are the key properties of [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate?
[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate has a molecular weight of 414.50 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-4-propan-2-yloxychromen-3-yl] acetate is sourced from PubChem (CID 19928824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).