[3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate

C22H29NO4 — CID 54328620

IUPAC[3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate
SMILESCC(=O)OCC=C(C)CCC=C(C)C=Cc1c(C)cc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C22H29NO4/c1-15(8-7-9-16(2)12-13-27-20(6)24)10-11-21-17(3)14-18(4)22(19(21)5)23(25)26/h8,10-12,14H,7,9,13H2,1-6H3
InChIKeySWSWUJUTKZZBSG-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.77
Rot. Bonds8

About [3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate

[3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate (PubChem CID 54328620) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is [3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate.

Molecular Properties

Compound Name[3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate
PubChem CID54328620
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name[3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate
SMILESCC(=O)OCC=C(C)CCC=C(C)C=Cc1c(C)cc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C22H29NO4/c1-15(8-7-9-16(2)12-13-27-20(6)24)10-11-21-17(3)14-18(4)22(19(21)5)23(25)26/h8,10-12,14H,7,9,13H2,1-6H3
InChIKeySWSWUJUTKZZBSG-UHFFFAOYSA-N
XLogP5.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate?
The IUPAC name of [3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate (CID 54328620) is [3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate.
What is the SMILES notation for [3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate?
The canonical SMILES for [3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate is CC(=O)OCC=C(C)CCC=C(C)C=Cc1c(C)cc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of [3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate?
The InChIKey is SWSWUJUTKZZBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-15(8-7-9-16(2)12-13-27-20(6)24)10-11-21-17(3)14-18(4)22(19(21)5)23(25)26/h8,10-12,14H,7,9,13H2,1-6H3.
What are the key properties of [3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate?
[3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate has a molecular weight of 371.48 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-dimethyl-9-(2,4,6-trimethyl-3-nitrophenyl)nona-2,6,8-trienyl] acetate is sourced from PubChem (CID 54328620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).