1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene

C47H68O4 — CID 89030714

IUPAC1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene
SMILESCC(C)=CC(=C(C)C)c1ccc(OC(C)OC2CCC(C(C)(C)C3CCC(OC(C)Oc4ccc(C(C=C(C)C)=C(C)C)cc4)CC3)CC2)cc1
InChIInChI=1S/C47H68O4/c1-31(2)29-45(33(5)6)37-13-21-41(22-14-37)48-35(9)50-43-25-17-39(18-26-43)47(11,12)40-19-27-44(28-20-40)51-36(10)49-42-23-15-38(16-24-42)46(34(7)8)30-32(3)4/h13-16,21-24,29-30,35-36,39-40,43-44H,17-20,25-28H2,1-12H3
InChIKeyOWPBLJXORJKLSU-UHFFFAOYSA-N
MW697.06 g/mol
LogP13.53
Rot. Bonds14

About 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene

1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene (PubChem CID 89030714) has the molecular formula C47H68O4 and a molecular weight of 697.06 g/mol. Its IUPAC name is 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene.

Molecular Properties

Compound Name1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene
PubChem CID89030714
Molecular FormulaC47H68O4
Molecular Weight697.06 g/mol
Exact Mass696.51
IUPAC Name1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene
SMILESCC(C)=CC(=C(C)C)c1ccc(OC(C)OC2CCC(C(C)(C)C3CCC(OC(C)Oc4ccc(C(C=C(C)C)=C(C)C)cc4)CC3)CC2)cc1
InChIInChI=1S/C47H68O4/c1-31(2)29-45(33(5)6)37-13-21-41(22-14-37)48-35(9)50-43-25-17-39(18-26-43)47(11,12)40-19-27-44(28-20-40)51-36(10)49-42-23-15-38(16-24-42)46(34(7)8)30-32(3)4/h13-16,21-24,29-30,35-36,39-40,43-44H,17-20,25-28H2,1-12H3
InChIKeyOWPBLJXORJKLSU-UHFFFAOYSA-N
XLogP13.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.06
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene?
The IUPAC name of 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene (CID 89030714) is 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene.
What is the SMILES notation for 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene?
The canonical SMILES for 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene is CC(C)=CC(=C(C)C)c1ccc(OC(C)OC2CCC(C(C)(C)C3CCC(OC(C)Oc4ccc(C(C=C(C)C)=C(C)C)cc4)CC3)CC2)cc1.
What is the InChIKey of 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene?
The InChIKey is OWPBLJXORJKLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68O4/c1-31(2)29-45(33(5)6)37-13-21-41(22-14-37)48-35(9)50-43-25-17-39(18-26-43)47(11,12)40-19-27-44(28-20-40)51-36(10)49-42-23-15-38(16-24-42)46(34(7)8)30-32(3)4/h13-16,21-24,29-30,35-36,39-40,43-44H,17-20,25-28H2,1-12H3.
What are the key properties of 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene?
1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene has a molecular weight of 697.06 g/mol, XLogP of 13.53, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene is sourced from PubChem (CID 89030714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).