(2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid

C20H28O3 — CID 134580627

IUPAC(2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCC[C@]1(C)CCCC(O)=C1/C=C/C(C)=C/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C20H28O3/c1-5-20(4)13-7-10-18(21)17(20)12-11-15(2)8-6-9-16(3)14-19(22)23/h6,8-9,11-12,14,21H,5,7,10,13H2,1-4H3,(H,22,23)/b9-6+,12-11+,15-8+,16-14+/t20-/m1/s1
InChIKeyXCQZUOQYMKXNOD-APFFMPJTSA-N
MW316.44 g/mol
LogP5.49
Rot. Bonds6

About (2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid (PubChem CID 134580627) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
PubChem CID134580627
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILESCC[C@]1(C)CCCC(O)=C1/C=C/C(C)=C/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C20H28O3/c1-5-20(4)13-7-10-18(21)17(20)12-11-15(2)8-6-9-16(3)14-19(22)23/h6,8-9,11-12,14,21H,5,7,10,13H2,1-4H3,(H,22,23)/b9-6+,12-11+,15-8+,16-14+/t20-/m1/s1
InChIKeyXCQZUOQYMKXNOD-APFFMPJTSA-N
XLogP5.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
9-(2-butyl-6,6-dimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 74394436
[(1R)-2-[(1E,3E,5E,7E)-8-carboxy-3,7-dimethylocta-1,3,5,7-tetraenyl]-1,3-dimethylcyclohex-2-en-1-yl]-dimethylazanium
CID 161084269
(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)-9-[(6R)-6-(dimethylcarbamoyl)-2,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535816
(2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-phenylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535797
(2E,4E,6E,8E)-9-[(6S)-2,6-dimethyl-6-(methylsulfamoyl)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535803
(2E,4E,6E,8E)-9-[(6R)-2,6-dimethyl-6-(methylcarbamoylamino)cyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 122535785
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid (CID 134580627) is (2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid is CC[C@]1(C)CCCC(O)=C1/C=C/C(C)=C/C=C/C(C)=C/C(=O)O.
What is the InChIKey of (2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
The InChIKey is XCQZUOQYMKXNOD-APFFMPJTSA-N. The full InChI is InChI=1S/C20H28O3/c1-5-20(4)13-7-10-18(21)17(20)12-11-15(2)8-6-9-16(3)14-19(22)23/h6,8-9,11-12,14,21H,5,7,10,13H2,1-4H3,(H,22,23)/b9-6+,12-11+,15-8+,16-14+/t20-/m1/s1.
What are the key properties of (2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid has a molecular weight of 316.44 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-9-[(6R)-6-ethyl-2-hydroxy-6-methylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 134580627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).