(2E,4E,6E,8E)-3,7-dimethyl-1-(1,4-oxazepan-4-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

C25H37NO2 — CID 56683294

IUPAC(2E,4E,6E,8E)-3,7-dimethyl-1-(1,4-oxazepan-4-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N2CCCOCC2)C(C)(C)CCC1
InChIInChI=1S/C25H37NO2/c1-20(12-13-23-22(3)11-7-14-25(23,4)5)9-6-10-21(2)19-24(27)26-15-8-17-28-18-16-26/h6,9-10,12-13,19H,7-8,11,14-18H2,1-5H3/b10-6+,13-12+,20-9+,21-19+
InChIKeyKZBDEJZVPIQGSN-YRJJDNPASA-N
MW383.58 g/mol
LogP5.77
Rot. Bonds5

About (2E,4E,6E,8E)-3,7-dimethyl-1-(1,4-oxazepan-4-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one

(2E,4E,6E,8E)-3,7-dimethyl-1-(1,4-oxazepan-4-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (PubChem CID 56683294) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is (2E,4E,6E,8E)-3,7-dimethyl-1-(1,4-oxazepan-4-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one.

Molecular Properties

Compound Name(2E,4E,6E,8E)-3,7-dimethyl-1-(1,4-oxazepan-4-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
PubChem CID56683294
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name(2E,4E,6E,8E)-3,7-dimethyl-1-(1,4-oxazepan-4-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N2CCCOCC2)C(C)(C)CCC1
InChIInChI=1S/C25H37NO2/c1-20(12-13-23-22(3)11-7-14-25(23,4)5)9-6-10-21(2)19-24(27)26-15-8-17-28-18-16-26/h6,9-10,12-13,19H,7-8,11,14-18H2,1-5H3/b10-6+,13-12+,20-9+,21-19+
InChIKeyKZBDEJZVPIQGSN-YRJJDNPASA-N
XLogP5.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-1-(1,4-oxazepan-4-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The IUPAC name of (2E,4E,6E,8E)-3,7-dimethyl-1-(1,4-oxazepan-4-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one (CID 56683294) is (2E,4E,6E,8E)-3,7-dimethyl-1-(1,4-oxazepan-4-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one.
What is the SMILES notation for (2E,4E,6E,8E)-3,7-dimethyl-1-(1,4-oxazepan-4-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The canonical SMILES for (2E,4E,6E,8E)-3,7-dimethyl-1-(1,4-oxazepan-4-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)N2CCCOCC2)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-3,7-dimethyl-1-(1,4-oxazepan-4-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
The InChIKey is KZBDEJZVPIQGSN-YRJJDNPASA-N. The full InChI is InChI=1S/C25H37NO2/c1-20(12-13-23-22(3)11-7-14-25(23,4)5)9-6-10-21(2)19-24(27)26-15-8-17-28-18-16-26/h6,9-10,12-13,19H,7-8,11,14-18H2,1-5H3/b10-6+,13-12+,20-9+,21-19+.
What are the key properties of (2E,4E,6E,8E)-3,7-dimethyl-1-(1,4-oxazepan-4-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one?
(2E,4E,6E,8E)-3,7-dimethyl-1-(1,4-oxazepan-4-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one has a molecular weight of 383.58 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-3,7-dimethyl-1-(1,4-oxazepan-4-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one is sourced from PubChem (CID 56683294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).