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

C27H34O6 — CID 19929210

IUPAC[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
SMILESCC/C=C/CCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(OC(C)=O)cc2oc1=O
InChIInChI=1S/C27H34O6/c1-6-7-8-9-16-30-26-25(31-17-15-20(4)12-10-11-19(2)3)23-14-13-22(32-21(5)28)18-24(23)33-27(26)29/h7-8,11,13-15,18H,6,9-10,12,16-17H2,1-5H3/b8-7+,20-15+
InChIKeyGKEVHPRGEDWHCL-JWVVLAAESA-N
MW454.56 g/mol
LogP6.52
Rot. Bonds12

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

[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate (PubChem CID 19929210) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is [4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
PubChem CID19929210
Molecular FormulaC27H34O6
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
SMILESCC/C=C/CCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(OC(C)=O)cc2oc1=O
InChIInChI=1S/C27H34O6/c1-6-7-8-9-16-30-26-25(31-17-15-20(4)12-10-11-19(2)3)23-14-13-22(32-21(5)28)18-24(23)33-27(26)29/h7-8,11,13-15,18H,6,9-10,12,16-17H2,1-5H3/b8-7+,20-15+
InChIKeyGKEVHPRGEDWHCL-JWVVLAAESA-N
XLogP6.52
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 56.52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate?
The IUPAC name of [4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate (CID 19929210) is [4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate.
What is the SMILES notation for [4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate?
The canonical SMILES for [4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate is CC/C=C/CCOc1c(OC/C=C(\C)CCC=C(C)C)c2ccc(OC(C)=O)cc2oc1=O.
What is the InChIKey of [4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate?
The InChIKey is GKEVHPRGEDWHCL-JWVVLAAESA-N. The full InChI is InChI=1S/C27H34O6/c1-6-7-8-9-16-30-26-25(31-17-15-20(4)12-10-11-19(2)3)23-14-13-22(32-21(5)28)18-24(23)33-27(26)29/h7-8,11,13-15,18H,6,9-10,12,16-17H2,1-5H3/b8-7+,20-15+.
What are the key properties of [4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate?
[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate has a molecular weight of 454.56 g/mol, XLogP of 6.52, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate is sourced from PubChem (CID 19929210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).