methyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate

C23H32O3 — CID 19891745

IUPACmethyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC)=C(C)C1=O
InChIInChI=1S/C23H32O3/c1-8-19-15-23(5,6)20(18(4)22(19)25)13-12-16(2)10-9-11-17(3)14-21(24)26-7/h9-14,19H,8,15H2,1-7H3/b11-9+,13-12+,16-10+,17-14+
InChIKeyLOGGQJKQHHSDEV-DJRRULDNSA-N
MW356.51 g/mol
LogP5.51
Rot. Bonds6

About methyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate

methyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 19891745) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is methyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID19891745
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Namemethyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC)=C(C)C1=O
InChIInChI=1S/C23H32O3/c1-8-19-15-23(5,6)20(18(4)22(19)25)13-12-16(2)10-9-11-17(3)14-21(24)26-7/h9-14,19H,8,15H2,1-7H3/b11-9+,13-12+,16-10+,17-14+
InChIKeyLOGGQJKQHHSDEV-DJRRULDNSA-N
XLogP5.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of methyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 19891745) is methyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate is CCC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC)=C(C)C1=O.
What is the InChIKey of methyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is LOGGQJKQHHSDEV-DJRRULDNSA-N. The full InChI is InChI=1S/C23H32O3/c1-8-19-15-23(5,6)20(18(4)22(19)25)13-12-16(2)10-9-11-17(3)14-21(24)26-7/h9-14,19H,8,15H2,1-7H3/b11-9+,13-12+,16-10+,17-14+.
What are the key properties of methyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
methyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 356.51 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 19891745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).