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

C20H27FO — CID 23235860

IUPAC(2Z,4Z,6E,8E)-4-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
SMILESCC1=C(/C=C/C(C)=C/C=C(F)/C(C)=C\C=O)C(C)(C)CCC1
InChIInChI=1S/C20H27FO/c1-15(9-11-19(21)17(3)12-14-22)8-10-18-16(2)7-6-13-20(18,4)5/h8-12,14H,6-7,13H2,1-5H3/b10-8+,15-9+,17-12-,19-11-
InChIKeyHMXYWEZVSLRROK-XCTFLGCGSA-N
MW302.43 g/mol
LogP6.01
Rot. Bonds5

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

(2Z,4Z,6E,8E)-4-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal (PubChem CID 23235860) has the molecular formula C20H27FO and a molecular weight of 302.43 g/mol. Its IUPAC name is (2Z,4Z,6E,8E)-4-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal.

Molecular Properties

Compound Name(2Z,4Z,6E,8E)-4-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
PubChem CID23235860
Molecular FormulaC20H27FO
Molecular Weight302.43 g/mol
Exact Mass302.20
IUPAC Name(2Z,4Z,6E,8E)-4-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
SMILESCC1=C(/C=C/C(C)=C/C=C(F)/C(C)=C\C=O)C(C)(C)CCC1
InChIInChI=1S/C20H27FO/c1-15(9-11-19(21)17(3)12-14-22)8-10-18-16(2)7-6-13-20(18,4)5/h8-12,14H,6-7,13H2,1-5H3/b10-8+,15-9+,17-12-,19-11-
InChIKeyHMXYWEZVSLRROK-XCTFLGCGSA-N
XLogP6.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.43
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2E,4Z,6E,8E)-4-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 6506896
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 6436082
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 162052788
(2E,4E,6Z,8Z)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 23235045
CID 173018096
CID 173018096
3,6,7-trimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 85168993
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774
acetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 173003609
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
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
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 (2Z,4Z,6E,8E)-4-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?
The IUPAC name of (2Z,4Z,6E,8E)-4-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal (CID 23235860) is (2Z,4Z,6E,8E)-4-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal.
What is the SMILES notation for (2Z,4Z,6E,8E)-4-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?
The canonical SMILES for (2Z,4Z,6E,8E)-4-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal is CC1=C(/C=C/C(C)=C/C=C(F)/C(C)=C\C=O)C(C)(C)CCC1.
What is the InChIKey of (2Z,4Z,6E,8E)-4-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?
The InChIKey is HMXYWEZVSLRROK-XCTFLGCGSA-N. The full InChI is InChI=1S/C20H27FO/c1-15(9-11-19(21)17(3)12-14-22)8-10-18-16(2)7-6-13-20(18,4)5/h8-12,14H,6-7,13H2,1-5H3/b10-8+,15-9+,17-12-,19-11-.
What are the key properties of (2Z,4Z,6E,8E)-4-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal?
(2Z,4Z,6E,8E)-4-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal has a molecular weight of 302.43 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6E,8E)-4-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal is sourced from PubChem (CID 23235860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).