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

C29H42O — CID 166930372

IUPAC2-[(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
SMILESCCOC/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C29H42O/c1-8-30-23-13-18-25(3)15-10-9-14-24(2)16-11-17-26(4)20-21-28-27(5)19-12-22-29(28,6)7/h9-11,13-18,20-21H,8,12,19,22-23H2,1-7H3/b10-9+,16-11+,18-13+,21-20+,24-14+,25-15+,26-17+
InChIKeyFZMMENBUIQBONO-VUTDLPDZSA-N
MW406.65 g/mol
LogP8.61
Rot. Bonds10

About 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

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 (PubChem CID 166930372) has the molecular formula C29H42O and a molecular weight of 406.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID166930372
Molecular FormulaC29H42O
Molecular Weight406.65 g/mol
Exact Mass406.32
IUPAC Name2-[(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
SMILESCCOC/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C29H42O/c1-8-30-23-13-18-25(3)15-10-9-14-24(2)16-11-17-26(4)20-21-28-27(5)19-12-22-29(28,6)7/h9-11,13-18,20-21H,8,12,19,22-23H2,1-7H3/b10-9+,16-11+,18-13+,21-20+,24-14+,25-15+,26-17+
InChIKeyFZMMENBUIQBONO-VUTDLPDZSA-N
XLogP8.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 58.61
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'}

Analyze 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 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
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
2-(3,7-dimethyl-9-propoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
CID 123878594
2-[(7Z)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 173264184
(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
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774
2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal
CID 56984662
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
(2Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 87243014

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 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?
The InChIKey is FZMMENBUIQBONO-VUTDLPDZSA-N. The full InChI is InChI=1S/C29H42O/c1-8-30-23-13-18-25(3)15-10-9-14-24(2)16-11-17-26(4)20-21-28-27(5)19-12-22-29(28,6)7/h9-11,13-18,20-21H,8,12,19,22-23H2,1-7H3/b10-9+,16-11+,18-13+,21-20+,24-14+,25-15+,26-17+.
What are the key properties of 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?
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 has a molecular weight of 406.65 g/mol, XLogP of 8.61, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166930372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).