2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,2-thiazol-3-one

C23H29NO2S — CID 54028857

IUPAC2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,2-thiazol-3-one
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)n1sccc1=O
InChIInChI=1S/C23H29NO2S/c1-17(11-12-20-19(3)10-7-14-23(20,4)5)8-6-9-18(2)16-22(26)24-21(25)13-15-27-24/h6,8-9,11-13,15-16H,7,10,14H2,1-5H3
InChIKeyLEDNPICXEHBLLW-UHFFFAOYSA-N
MW383.56 g/mol
LogP6.08
Rot. Bonds5

About 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,2-thiazol-3-one

2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,2-thiazol-3-one (PubChem CID 54028857) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,2-thiazol-3-one.

Molecular Properties

Compound Name2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,2-thiazol-3-one
PubChem CID54028857
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC Name2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,2-thiazol-3-one
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)n1sccc1=O
InChIInChI=1S/C23H29NO2S/c1-17(11-12-20-19(3)10-7-14-23(20,4)5)8-6-9-18(2)16-22(26)24-21(25)13-15-27-24/h6,8-9,11-13,15-16H,7,10,14H2,1-5H3
InChIKeyLEDNPICXEHBLLW-UHFFFAOYSA-N
XLogP6.08
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl iodide
CID 89435717
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 7364357
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 24771817
(2E,4E,6E,8E)-1-imidazol-1-yl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 11382535
(2E,4E,6E,8E)-1-(4-hydroxypiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 56673340
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003

Frequently Asked Questions

What is the IUPAC name of 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,2-thiazol-3-one?
The IUPAC name of 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,2-thiazol-3-one (CID 54028857) is 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,2-thiazol-3-one.
What is the SMILES notation for 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,2-thiazol-3-one?
The canonical SMILES for 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,2-thiazol-3-one is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)n1sccc1=O.
What is the InChIKey of 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,2-thiazol-3-one?
The InChIKey is LEDNPICXEHBLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-17(11-12-20-19(3)10-7-14-23(20,4)5)8-6-9-18(2)16-22(26)24-21(25)13-15-27-24/h6,8-9,11-13,15-16H,7,10,14H2,1-5H3.
What are the key properties of 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,2-thiazol-3-one?
2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,2-thiazol-3-one has a molecular weight of 383.56 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]-1,2-thiazol-3-one is sourced from PubChem (CID 54028857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).