ethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C22H31FO2 — CID 90673580

IUPACethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C(F)=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H31FO2/c1-7-25-21(24)20(23)18(4)11-8-10-16(2)13-14-19-17(3)12-9-15-22(19,5)6/h8,10-11,13-14H,7,9,12,15H2,1-6H3/b11-8+,14-13+,16-10+,20-18-
InChIKeyUAHXCZNBZLZVHR-PKBUNJFLSA-N
MW346.49 g/mol
LogP6.38
Rot. Bonds6

About ethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

ethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 90673580) has the molecular formula C22H31FO2 and a molecular weight of 346.49 g/mol. Its IUPAC name is ethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID90673580
Molecular FormulaC22H31FO2
Molecular Weight346.49 g/mol
Exact Mass346.23
IUPAC Nameethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C(F)=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H31FO2/c1-7-25-21(24)20(23)18(4)11-8-10-16(2)13-14-19-17(3)12-9-15-22(19,5)6/h8,10-11,13-14H,7,9,12,15H2,1-6H3/b11-8+,14-13+,16-10+,20-18-
InChIKeyUAHXCZNBZLZVHR-PKBUNJFLSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 56.38
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'}

Analyze ethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate with MolForge

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Related Compounds

1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,8,12-tetramethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-1,3,5,7,9,11,13-heptaenyl]cyclohexene
CID 102148044
(6Z)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 87583951
ethyl (2E,4E,6E,8E)-4,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 13491739
(2E,4Z,6Z,8E)-2,3,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 175557867
butyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10450945
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
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 5057
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 10359171
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraenyl] acetate
CID 10854046

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 90673580) is ethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CCOC(=O)/C(F)=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of ethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is UAHXCZNBZLZVHR-PKBUNJFLSA-N. The full InChI is InChI=1S/C22H31FO2/c1-7-25-21(24)20(23)18(4)11-8-10-16(2)13-14-19-17(3)12-9-15-22(19,5)6/h8,10-11,13-14H,7,9,12,15H2,1-6H3/b11-8+,14-13+,16-10+,20-18-.
What are the key properties of ethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
ethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 346.49 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E,6E,8E)-2-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 90673580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).