(2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

C20H27FO2 — CID 88729791

IUPAC(2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(=C/C(=O)O)CF)C(C)(C)CCC1
InChIInChI=1S/C20H27FO2/c1-15(7-5-9-17(14-21)13-19(22)23)10-11-18-16(2)8-6-12-20(18,3)4/h5,7,9-11,13H,6,8,12,14H2,1-4H3,(H,22,23)/b9-5+,11-10+,15-7+,17-13-
InChIKeyBOUGAMLZSPMNOJ-ZUYBZRKMSA-N
MW318.43 g/mol
LogP5.55
Rot. Bonds6

About (2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

(2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid (PubChem CID 88729791) has the molecular formula C20H27FO2 and a molecular weight of 318.43 g/mol. Its IUPAC name is (2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
PubChem CID88729791
Molecular FormulaC20H27FO2
Molecular Weight318.43 g/mol
Exact Mass318.20
IUPAC Name(2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(=C/C(=O)O)CF)C(C)(C)CCC1
InChIInChI=1S/C20H27FO2/c1-15(7-5-9-17(14-21)13-19(22)23)10-11-18-16(2)8-6-12-20(18,3)4/h5,7,9-11,13H,6,8,12,14H2,1-4H3,(H,22,23)/b9-5+,11-10+,15-7+,17-13-
InChIKeyBOUGAMLZSPMNOJ-ZUYBZRKMSA-N
XLogP5.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.43
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(2E,4E,6Z,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)-3-(tritritiomethyl)nona-2,4,6,8-tetraenoic acid
CID 10518761
(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
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
(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
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
acetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 173003609
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl iodide
CID 89435717

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid (CID 88729791) is (2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid is CC1=C(/C=C/C(C)=C/C=C/C(=C/C(=O)O)CF)C(C)(C)CCC1.
What is the InChIKey of (2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
The InChIKey is BOUGAMLZSPMNOJ-ZUYBZRKMSA-N. The full InChI is InChI=1S/C20H27FO2/c1-15(7-5-9-17(14-21)13-19(22)23)10-11-18-16(2)8-6-12-20(18,3)4/h5,7,9-11,13H,6,8,12,14H2,1-4H3,(H,22,23)/b9-5+,11-10+,15-7+,17-13-.
What are the key properties of (2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid?
(2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid has a molecular weight of 318.43 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6E,8E)-3-(fluoromethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 88729791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).