[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate

C32H36O6 — CID 19929412

IUPAC[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
SMILESCC/C=C/CCOc1c(OC(=O)c2ccccc2)c(=O)oc2cc(OC/C=C(\C)CCC=C(C)C)ccc12
InChIInChI=1S/C32H36O6/c1-5-6-7-11-20-36-29-27-18-17-26(35-21-19-24(4)14-12-13-23(2)3)22-28(27)37-32(34)30(29)38-31(33)25-15-9-8-10-16-25/h6-10,13,15-19,22H,5,11-12,14,20-21H2,1-4H3/b7-6+,24-19+
InChIKeyDXLPQIGNIROTFZ-URDQELEXSA-N
MW516.63 g/mol
LogP7.82
Rot. Bonds13

About [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate

[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate (PubChem CID 19929412) has the molecular formula C32H36O6 and a molecular weight of 516.63 g/mol. Its IUPAC name is [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate.

Molecular Properties

Compound Name[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
PubChem CID19929412
Molecular FormulaC32H36O6
Molecular Weight516.63 g/mol
Exact Mass516.25
IUPAC Name[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
SMILESCC/C=C/CCOc1c(OC(=O)c2ccccc2)c(=O)oc2cc(OC/C=C(\C)CCC=C(C)C)ccc12
InChIInChI=1S/C32H36O6/c1-5-6-7-11-20-36-29-27-18-17-26(35-21-19-24(4)14-12-13-23(2)3)22-28(27)37-32(34)30(29)38-31(33)25-15-9-8-10-16-25/h6-10,13,15-19,22H,5,11-12,14,20-21H2,1-4H3/b7-6+,24-19+
InChIKeyDXLPQIGNIROTFZ-URDQELEXSA-N
XLogP7.82
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate?
The IUPAC name of [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate (CID 19929412) is [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate.
What is the SMILES notation for [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate?
The canonical SMILES for [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate is CC/C=C/CCOc1c(OC(=O)c2ccccc2)c(=O)oc2cc(OC/C=C(\C)CCC=C(C)C)ccc12.
What is the InChIKey of [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate?
The InChIKey is DXLPQIGNIROTFZ-URDQELEXSA-N. The full InChI is InChI=1S/C32H36O6/c1-5-6-7-11-20-36-29-27-18-17-26(35-21-19-24(4)14-12-13-23(2)3)22-28(27)37-32(34)30(29)38-31(33)25-15-9-8-10-16-25/h6-10,13,15-19,22H,5,11-12,14,20-21H2,1-4H3/b7-6+,24-19+.
What are the key properties of [7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate?
[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate has a molecular weight of 516.63 g/mol, XLogP of 7.82, 13 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]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate is sourced from PubChem (CID 19929412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).