2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene

C23H36O — CID 123878594

IUPAC2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
SMILESCCCOCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C23H36O/c1-7-17-24-18-15-20(3)11-8-10-19(2)13-14-22-21(4)12-9-16-23(22,5)6/h8,10-11,13-15H,7,9,12,16-18H2,1-6H3
InChIKeyAUIMYBBRGGEFRQ-UHFFFAOYSA-N
MW328.54 g/mol
LogP6.94
Rot. Bonds8

About 2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene

2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene (PubChem CID 123878594) has the molecular formula C23H36O and a molecular weight of 328.54 g/mol. Its IUPAC name is 2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
PubChem CID123878594
Molecular FormulaC23H36O
Molecular Weight328.54 g/mol
Exact Mass328.28
IUPAC Name2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
SMILESCCCOCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C23H36O/c1-7-17-24-18-15-20(3)11-8-10-19(2)13-14-22-21(4)12-9-16-23(22,5)6/h8,10-11,13-15H,7,9,12,16-18H2,1-6H3
InChIKeyAUIMYBBRGGEFRQ-UHFFFAOYSA-N
XLogP6.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(1E,3Z,5E,7Z)-9-hexadecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 90476788
2-[11-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7,10-trimethylundeca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54011976
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraenyl] acetate
CID 10854046
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 10359171
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 5057
(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
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
2-[(1E,3E,5E,7E,9E,11E,13E)-15-ethoxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11,13-heptaenyl]-1,3,3-trimethylcyclohexene
CID 166930372
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexanoate
CID 5352716
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] tetradecanoate
CID 10051544

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene (CID 123878594) is 2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene is CCCOCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of 2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene?
The InChIKey is AUIMYBBRGGEFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O/c1-7-17-24-18-15-20(3)11-8-10-19(2)13-14-22-21(4)12-9-16-23(22,5)6/h8,10-11,13-15H,7,9,12,16-18H2,1-6H3.
What are the key properties of 2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene?
2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene has a molecular weight of 328.54 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 123878594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).