2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol

C42H63NO — CID 11330848

IUPAC2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN(C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)CCO)CC(C)(C)CC1
InChIInChI=1S/C42H63NO/c1-33(19-21-39-32-41(7,8)27-23-37(39)5)14-11-16-35(3)24-28-43(30-31-44)29-25-36(4)17-12-15-34(2)20-22-40-38(6)18-13-26-42(40,9)10/h11-12,14-17,19-22,24-25,44H,13,18,23,26-32H2,1-10H3/b16-11+,17-12+,21-19+,22-20+,33-14+,34-15+,35-24+,36-25+
InChIKeyKEXWTXWNESDXIS-MUUNNOFKSA-N
MW597.97 g/mol
LogP11.34
Rot. Bonds14

About 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol

2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol (PubChem CID 11330848) has the molecular formula C42H63NO and a molecular weight of 597.97 g/mol. Its IUPAC name is 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol.

Molecular Properties

Compound Name2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol
PubChem CID11330848
Molecular FormulaC42H63NO
Molecular Weight597.97 g/mol
Exact Mass597.49
IUPAC Name2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN(C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)CCO)CC(C)(C)CC1
InChIInChI=1S/C42H63NO/c1-33(19-21-39-32-41(7,8)27-23-37(39)5)14-11-16-35(3)24-28-43(30-31-44)29-25-36(4)17-12-15-34(2)20-22-40-38(6)18-13-26-42(40,9)10/h11-12,14-17,19-22,24-25,44H,13,18,23,26-32H2,1-10H3/b16-11+,17-12+,21-19+,22-20+,33-14+,34-15+,35-24+,36-25+
InChIKeyKEXWTXWNESDXIS-MUUNNOFKSA-N
XLogP11.34
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.97
LogP ≤ 511.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol with MolForge

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Related Compounds

2-(dimethylamino)ethanol;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 15983989
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 5354043
(2Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 87243014
2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene;ethane
CID 142018580
2-[(7Z)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 173264184
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
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]azanium
CID 101457103
(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol
CID 5280991
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexene
CID 100983894
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
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 5057

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol?
The IUPAC name of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol (CID 11330848) is 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol.
What is the SMILES notation for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol?
The canonical SMILES for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN(C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)CCO)CC(C)(C)CC1.
What is the InChIKey of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol?
The InChIKey is KEXWTXWNESDXIS-MUUNNOFKSA-N. The full InChI is InChI=1S/C42H63NO/c1-33(19-21-39-32-41(7,8)27-23-37(39)5)14-11-16-35(3)24-28-43(30-31-44)29-25-36(4)17-12-15-34(2)20-22-40-38(6)18-13-26-42(40,9)10/h11-12,14-17,19-22,24-25,44H,13,18,23,26-32H2,1-10H3/b16-11+,17-12+,21-19+,22-20+,33-14+,34-15+,35-24+,36-25+.
What are the key properties of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol?
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol has a molecular weight of 597.97 g/mol, XLogP of 11.34, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,5,5-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]ethanol is sourced from PubChem (CID 11330848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).