5-[1-(2-cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene

C26H46O3 — CID 123779515

IUPAC5-[1-(2-cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene
SMILESCC(C)CC(CC(C)(C)C)C1=CCC(OC(C)OCCOC2CCCCC2)C=C1
InChIInChI=1S/C26H46O3/c1-20(2)18-23(19-26(4,5)6)22-12-14-25(15-13-22)29-21(3)27-16-17-28-24-10-8-7-9-11-24/h12-14,20-21,23-25H,7-11,15-19H2,1-6H3
InChIKeyVTNRQDRWZZGMDE-UHFFFAOYSA-N
MW406.65 g/mol
LogP7.07
Rot. Bonds11

About 5-[1-(2-cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene

5-[1-(2-cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene (PubChem CID 123779515) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is 5-[1-(2-cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[1-(2-cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene
PubChem CID123779515
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Name5-[1-(2-cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene
SMILESCC(C)CC(CC(C)(C)C)C1=CCC(OC(C)OCCOC2CCCCC2)C=C1
InChIInChI=1S/C26H46O3/c1-20(2)18-23(19-26(4,5)6)22-12-14-25(15-13-22)29-21(3)27-16-17-28-24-10-8-7-9-11-24/h12-14,20-21,23-25H,7-11,15-19H2,1-6H3
InChIKeyVTNRQDRWZZGMDE-UHFFFAOYSA-N
XLogP7.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,5S)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(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]-3-[(3S,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene
CID 163018979
(2R,3S,5R)-3,6,8,8-tetramethyl-2-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(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]-3-[(3R,7R)-3,7,8-trimethyl-4-methylidenenon-8-enyl]-1,4-dioxaspiro[4.5]dec-6-ene
CID 163018980
3,6,8,8-tetramethyl-2-[(3E)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]-7-[(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]-3-(3,7,8-trimethyl-4-methylidenenon-8-enyl)-1,4-dioxaspiro[4.5]dec-6-ene
CID 15282391
[(3S,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842721
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
[(3S,6S)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135022432
2-[(1E,3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-6-ethoxy-3-methyl-3,6-dihydro-2H-pyran
CID 23338789
6-methoxy-4-methyl-2-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran
CID 23338791
2-[3,7-Dimethyl-9,9-di(propan-2-yloxy)nona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 53714268
6-methoxy-4-methyl-2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]-3,6-dihydro-2H-pyran
CID 53717837

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene?
The IUPAC name of 5-[1-(2-cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene (CID 123779515) is 5-[1-(2-cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-[1-(2-cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene?
The canonical SMILES for 5-[1-(2-cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene is CC(C)CC(CC(C)(C)C)C1=CCC(OC(C)OCCOC2CCCCC2)C=C1.
What is the InChIKey of 5-[1-(2-cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene?
The InChIKey is VTNRQDRWZZGMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O3/c1-20(2)18-23(19-26(4,5)6)22-12-14-25(15-13-22)29-21(3)27-16-17-28-24-10-8-7-9-11-24/h12-14,20-21,23-25H,7-11,15-19H2,1-6H3.
What are the key properties of 5-[1-(2-cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene?
5-[1-(2-cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene has a molecular weight of 406.65 g/mol, XLogP of 7.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-cyclohexyloxyethoxy)ethoxy]-2-(2,2,6-trimethylheptan-4-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 123779515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).