1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol

C23H35NO3 — CID 11164686

IUPAC1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=N/C(O)C(O)CO)C(C)(C)CCC1
InChIInChI=1S/C23H35NO3/c1-17(11-12-20-19(3)10-7-14-23(20,4)5)8-6-9-18(2)13-15-24-22(27)21(26)16-25/h6,8-9,11-13,15,21-22,25-27H,7,10,14,16H2,1-5H3/b9-6+,12-11+,17-8+,18-13+,24-15+
InChIKeyWKXMNTAPDSTRBW-XIJXDWDOSA-N
MW373.54 g/mol
LogP4.26
Rot. Bonds8

About 1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol

1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol (PubChem CID 11164686) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol.

Molecular Properties

Compound Name1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol
PubChem CID11164686
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Name1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=N/C(O)C(O)CO)C(C)(C)CCC1
InChIInChI=1S/C23H35NO3/c1-17(11-12-20-19(3)10-7-14-23(20,4)5)8-6-9-18(2)13-15-24-22(27)21(26)16-25/h6,8-9,11-13,15,21-22,25-27H,7,10,14,16H2,1-5H3/b9-6+,12-11+,17-8+,18-13+,24-15+
InChIKeyWKXMNTAPDSTRBW-XIJXDWDOSA-N
XLogP4.26
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol with MolForge

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Related Compounds

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-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]-3-methylbutanoic acid
CID 164913381
(2Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 87243014
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 5354043
2-[(7Z)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 173264184
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
(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
2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene;ethane
CID 142018580
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,8,12-tetramethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-1,3,5,7,9,11,13-heptaenyl]cyclohexene
CID 102148044
[(1S)-1,3-dimethyl-2-[(1E,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]cyclohex-2-en-1-yl]methanediol
CID 150836621

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol?
The IUPAC name of 1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol (CID 11164686) is 1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol.
What is the SMILES notation for 1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol?
The canonical SMILES for 1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=N/C(O)C(O)CO)C(C)(C)CCC1.
What is the InChIKey of 1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol?
The InChIKey is WKXMNTAPDSTRBW-XIJXDWDOSA-N. The full InChI is InChI=1S/C23H35NO3/c1-17(11-12-20-19(3)10-7-14-23(20,4)5)8-6-9-18(2)13-15-24-22(27)21(26)16-25/h6,8-9,11-13,15,21-22,25-27H,7,10,14,16H2,1-5H3/b9-6+,12-11+,17-8+,18-13+,24-15+.
What are the key properties of 1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol?
1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol has a molecular weight of 373.54 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]amino]propane-1,2,3-triol is sourced from PubChem (CID 11164686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).