4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione

C23H34O4 — CID 6479319

IUPAC4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione
SMILESCCC(=O)C(CC/C(=C/CCc1ccc(OC)c(OC)c1)CC)C(=O)CC
InChIInChI=1S/C23H34O4/c1-6-17(12-14-19(20(24)7-2)21(25)8-3)10-9-11-18-13-15-22(26-4)23(16-18)27-5/h10,13,15-16,19H,6-9,11-12,14H2,1-5H3/b17-10+
InChIKeyFVYKAELGRBCZNZ-LICLKQGHSA-N
MW374.52 g/mol
LogP5.33
Rot. Bonds13

About 4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione

4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione (PubChem CID 6479319) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione
PubChem CID6479319
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione
SMILESCCC(=O)C(CC/C(=C/CCc1ccc(OC)c(OC)c1)CC)C(=O)CC
InChIInChI=1S/C23H34O4/c1-6-17(12-14-19(20(24)7-2)21(25)8-3)10-9-11-18-13-15-22(26-4)23(16-18)27-5/h10,13,15-16,19H,6-9,11-12,14H2,1-5H3/b17-10+
InChIKeyFVYKAELGRBCZNZ-LICLKQGHSA-N
XLogP5.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione?
The IUPAC name of 4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione (CID 6479319) is 4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione.
What is the SMILES notation for 4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione?
The canonical SMILES for 4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione is CCC(=O)C(CC/C(=C/CCc1ccc(OC)c(OC)c1)CC)C(=O)CC.
What is the InChIKey of 4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione?
The InChIKey is FVYKAELGRBCZNZ-LICLKQGHSA-N. The full InChI is InChI=1S/C23H34O4/c1-6-17(12-14-19(20(24)7-2)21(25)8-3)10-9-11-18-13-15-22(26-4)23(16-18)27-5/h10,13,15-16,19H,6-9,11-12,14H2,1-5H3/b17-10+.
What are the key properties of 4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione?
4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione has a molecular weight of 374.52 g/mol, XLogP of 5.33, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-6-(3,4-dimethoxyphenyl)-3-ethylhex-3-enyl]heptane-3,5-dione is sourced from PubChem (CID 6479319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).