5-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

C20H29FO — CID 54040891

IUPAC5-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
SMILESCC(=CCO)C=C(F)C=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H29FO/c1-15(13-18(21)14-16(2)10-12-22)8-9-19-17(3)7-6-11-20(19,4)5/h8-10,13-14,22H,6-7,11-12H2,1-5H3
InChIKeyLMGHTVVWPLZBHO-UHFFFAOYSA-N
MW304.45 g/mol
LogP5.81
Rot. Bonds5

About 5-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

5-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol (PubChem CID 54040891) has the molecular formula C20H29FO and a molecular weight of 304.45 g/mol. Its IUPAC name is 5-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol.

Molecular Properties

Compound Name5-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
PubChem CID54040891
Molecular FormulaC20H29FO
Molecular Weight304.45 g/mol
Exact Mass304.22
IUPAC Name5-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
SMILESCC(=CCO)C=C(F)C=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H29FO/c1-15(13-18(21)14-16(2)10-12-22)8-9-19-17(3)7-6-11-20(19,4)5/h8-10,13-14,22H,6-7,11-12H2,1-5H3
InChIKeyLMGHTVVWPLZBHO-UHFFFAOYSA-N
XLogP5.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.45
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol?
The IUPAC name of 5-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol (CID 54040891) is 5-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol.
What is the SMILES notation for 5-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol?
The canonical SMILES for 5-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol is CC(=CCO)C=C(F)C=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of 5-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol?
The InChIKey is LMGHTVVWPLZBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FO/c1-15(13-18(21)14-16(2)10-12-22)8-9-19-17(3)7-6-11-20(19,4)5/h8-10,13-14,22H,6-7,11-12H2,1-5H3.
What are the key properties of 5-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol?
5-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol has a molecular weight of 304.45 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol is sourced from PubChem (CID 54040891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).