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

C22H30O3 — CID 10427507

IUPAC(2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCCC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)=C(C)C1=O
InChIInChI=1S/C22H30O3/c1-7-18-14-22(5,6)19(17(4)21(18)25)12-11-15(2)9-8-10-16(3)13-20(23)24/h8-13,18H,7,14H2,1-6H3,(H,23,24)/b10-8+,12-11+,15-9+,16-13+
InChIKeyJURNOODNKUMAQG-PAAZSCCJSA-N
MW342.48 g/mol
LogP5.42
Rot. Bonds6

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

(2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid (PubChem CID 10427507) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
PubChem CID10427507
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCCC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)=C(C)C1=O
InChIInChI=1S/C22H30O3/c1-7-18-14-22(5,6)19(17(4)21(18)25)12-11-15(2)9-8-10-16(3)13-20(23)24/h8-13,18H,7,14H2,1-6H3,(H,23,24)/b10-8+,12-11+,15-9+,16-13+
InChIKeyJURNOODNKUMAQG-PAAZSCCJSA-N
XLogP5.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
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)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid (CID 10427507) is (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid is CCC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)=C(C)C1=O.
What is the InChIKey of (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The InChIKey is JURNOODNKUMAQG-PAAZSCCJSA-N. The full InChI is InChI=1S/C22H30O3/c1-7-18-14-22(5,6)19(17(4)21(18)25)12-11-15(2)9-8-10-16(3)13-20(23)24/h8-13,18H,7,14H2,1-6H3,(H,23,24)/b10-8+,12-11+,15-9+,16-13+.
What are the key properties of (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid has a molecular weight of 342.48 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 10427507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).