(4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide

C22H31NO2 — CID 87613309

IUPAC(4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)CC(N)=O)C(C)(C)CCC1
InChIInChI=1S/C22H31NO2/c1-16(8-6-9-17(2)14-19(24)15-21(23)25)11-12-20-18(3)10-7-13-22(20,4)5/h6,8-9,11-12,14H,7,10,13,15H2,1-5H3,(H2,23,25)/b9-6+,12-11+,16-8+,17-14+
InChIKeyMEQSMBFGMWZXLR-VTLMDCEISA-N
MW341.50 g/mol
LogP4.96
Rot. Bonds7

About (4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide

(4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide (PubChem CID 87613309) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide.

Molecular Properties

Compound Name(4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide
PubChem CID87613309
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)CC(N)=O)C(C)(C)CCC1
InChIInChI=1S/C22H31NO2/c1-16(8-6-9-17(2)14-19(24)15-21(23)25)11-12-20-18(3)10-7-13-22(20,4)5/h6,8-9,11-12,14H,7,10,13,15H2,1-5H3,(H2,23,25)/b9-6+,12-11+,16-8+,17-14+
InChIKeyMEQSMBFGMWZXLR-VTLMDCEISA-N
XLogP4.96
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide?
The IUPAC name of (4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide (CID 87613309) is (4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide.
What is the SMILES notation for (4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide?
The canonical SMILES for (4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)CC(N)=O)C(C)(C)CCC1.
What is the InChIKey of (4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide?
The InChIKey is MEQSMBFGMWZXLR-VTLMDCEISA-N. The full InChI is InChI=1S/C22H31NO2/c1-16(8-6-9-17(2)14-19(24)15-21(23)25)11-12-20-18(3)10-7-13-22(20,4)5/h6,8-9,11-12,14H,7,10,13,15H2,1-5H3,(H2,23,25)/b9-6+,12-11+,16-8+,17-14+.
What are the key properties of (4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide?
(4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide has a molecular weight of 341.50 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E,10E)-5,9-dimethyl-3-oxo-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraenamide is sourced from PubChem (CID 87613309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).