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

C21H29FO2 — CID 90673581

IUPACmethyl (2E,4E,6Z,8E)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(C)/C=C/C(F)=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C21H29FO2/c1-15(14-20(23)24-6)9-12-19(22)17(3)10-11-18-16(2)8-7-13-21(18,4)5/h9-12,14H,7-8,13H2,1-6H3/b11-10+,12-9+,15-14+,19-17-
InChIKeyMEIAWAWSYIBSKH-PVKAPKHISA-N
MW332.46 g/mol
LogP5.99
Rot. Bonds5

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

methyl (2E,4E,6Z,8E)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 90673581) has the molecular formula C21H29FO2 and a molecular weight of 332.46 g/mol. Its IUPAC name is methyl (2E,4E,6Z,8E)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6Z,8E)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID90673581
Molecular FormulaC21H29FO2
Molecular Weight332.46 g/mol
Exact Mass332.22
IUPAC Namemethyl (2E,4E,6Z,8E)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(C)/C=C/C(F)=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C21H29FO2/c1-15(14-20(23)24-6)9-12-19(22)17(3)10-11-18-16(2)8-7-13-21(18,4)5/h9-12,14H,7-8,13H2,1-6H3/b11-10+,12-9+,15-14+,19-17-
InChIKeyMEIAWAWSYIBSKH-PVKAPKHISA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.46
LogP ≤ 55.99
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6Z,8E)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of methyl (2E,4E,6Z,8E)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 90673581) is methyl (2E,4E,6Z,8E)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl (2E,4E,6Z,8E)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl (2E,4E,6Z,8E)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is COC(=O)/C=C(C)/C=C/C(F)=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of methyl (2E,4E,6Z,8E)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is MEIAWAWSYIBSKH-PVKAPKHISA-N. The full InChI is InChI=1S/C21H29FO2/c1-15(14-20(23)24-6)9-12-19(22)17(3)10-11-18-16(2)8-7-13-21(18,4)5/h9-12,14H,7-8,13H2,1-6H3/b11-10+,12-9+,15-14+,19-17-.
What are the key properties of methyl (2E,4E,6Z,8E)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
methyl (2E,4E,6Z,8E)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 332.46 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6Z,8E)-6-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 90673581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).