2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

C36H62O2 — CID 25144200

IUPAC2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCCCCCCCCOC(/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C)OCCCCCCCC
InChIInChI=1S/C36H62O2/c1-8-10-12-14-16-18-28-37-35(38-29-19-17-15-13-11-9-2)30-32(4)23-20-22-31(3)25-26-34-33(5)24-21-27-36(34,6)7/h20,22-23,25-26,30,35H,8-19,21,24,27-29H2,1-7H3/b23-20+,26-25+,31-22-,32-30-
InChIKeyAZDFKVWCQKECNT-HYPCAIBVSA-N
MW526.89 g/mol
LogP11.60
Rot. Bonds21

About 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene

2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (PubChem CID 25144200) has the molecular formula C36H62O2 and a molecular weight of 526.89 g/mol. Its IUPAC name is 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
PubChem CID25144200
Molecular FormulaC36H62O2
Molecular Weight526.89 g/mol
Exact Mass526.47
IUPAC Name2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
SMILESCCCCCCCCOC(/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C)OCCCCCCCC
InChIInChI=1S/C36H62O2/c1-8-10-12-14-16-18-28-37-35(38-29-19-17-15-13-11-9-2)30-32(4)23-20-22-31(3)25-26-34-33(5)24-21-27-36(34,6)7/h20,22-23,25-26,30,35H,8-19,21,24,27-29H2,1-7H3/b23-20+,26-25+,31-22-,32-30-
InChIKeyAZDFKVWCQKECNT-HYPCAIBVSA-N
XLogP11.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.89
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

((3,7-Dimethyl-2,6-octadienylidene)bis(oxy))bisisotridecane
CID 19693163
Retinyl hexadecyl ether
CID 6439710
2-[(1E,3E)-5,5-diethoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
CID 92004727
2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane
CID 71492108
1,3,3-trimethyl-2-[(1E,3E,7E)-5,9,9-triethoxy-3,7-dimethylnona-1,3,7-trienyl]cyclohexene
CID 134875407
2-[(1E,3E)-6-(diethoxymethyl)-5-ethoxy-3,7-dimethylocta-1,3,7-trienyl]-1,3,3-trimethylcyclohexene
CID 134937922
1,3,3-trimethyl-2-[(2E,4E)-6,8,8-triethoxy-3,7-dimethylocta-2,4-dienyl]cyclohexene
CID 134990357
2-[(E)-4,4-diethoxy-3-methylbut-2-enyl]-1,3,3-trimethylcyclohexene
CID 134990541
1,3,3-trimethyl-2-[(E)-4,6,6-triethoxy-3-methylhex-2-enyl]cyclohexene
CID 134990976
2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene
CID 134991026
2-[(1Z,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane
CID 11014492
2-[(1E,6E)-3-tert-butyl-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,4,6-tetraenyl]-1,3-dioxolane
CID 15315307

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene (CID 25144200) is 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is CCCCCCCCOC(/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C)OCCCCCCCC.
What is the InChIKey of 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is AZDFKVWCQKECNT-HYPCAIBVSA-N. The full InChI is InChI=1S/C36H62O2/c1-8-10-12-14-16-18-28-37-35(38-29-19-17-15-13-11-9-2)30-32(4)23-20-22-31(3)25-26-34-33(5)24-21-27-36(34,6)7/h20,22-23,25-26,30,35H,8-19,21,24,27-29H2,1-7H3/b23-20+,26-25+,31-22-,32-30-.
What are the key properties of 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 526.89 g/mol, XLogP of 11.60, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3Z,5E,7Z)-3,7-dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 25144200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).