1-(8-methylnonoxy)-4-[2-[4-(8-methylnonoxy)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)benzene

C55H96O2 — CID 91454124

IUPAC1-(8-methylnonoxy)-4-[2-[4-(8-methylnonoxy)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)benzene
SMILESCC(C)CCCCCCCOc1ccc(C(C)(C)c2ccc(OCCCCCCCC(C)C)c(CCCCCCCC(C)C)c2CCCCCCCC(C)C)cc1
InChIInChI=1S/C55H96O2/c1-45(2)31-23-15-11-19-27-35-51-52(36-28-20-12-16-24-32-46(3)4)54(57-44-30-22-14-18-26-34-48(7)8)42-41-53(51)55(9,10)49-37-39-50(40-38-49)56-43-29-21-13-17-25-33-47(5)6/h37-42,45-48H,11-36,43-44H2,1-10H3
InChIKeyZWDPFZNYSGXJRJ-UHFFFAOYSA-N
MW789.37 g/mol
LogP17.84
Rot. Bonds36

About 1-(8-methylnonoxy)-4-[2-[4-(8-methylnonoxy)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)benzene

1-(8-methylnonoxy)-4-[2-[4-(8-methylnonoxy)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)benzene (PubChem CID 91454124) has the molecular formula C55H96O2 and a molecular weight of 789.37 g/mol. Its IUPAC name is 1-(8-methylnonoxy)-4-[2-[4-(8-methylnonoxy)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)benzene.

Molecular Properties

Compound Name1-(8-methylnonoxy)-4-[2-[4-(8-methylnonoxy)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)benzene
PubChem CID91454124
Molecular FormulaC55H96O2
Molecular Weight789.37 g/mol
Exact Mass788.74
IUPAC Name1-(8-methylnonoxy)-4-[2-[4-(8-methylnonoxy)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)benzene
SMILESCC(C)CCCCCCCOc1ccc(C(C)(C)c2ccc(OCCCCCCCC(C)C)c(CCCCCCCC(C)C)c2CCCCCCCC(C)C)cc1
InChIInChI=1S/C55H96O2/c1-45(2)31-23-15-11-19-27-35-51-52(36-28-20-12-16-24-32-46(3)4)54(57-44-30-22-14-18-26-34-48(7)8)42-41-53(51)55(9,10)49-37-39-50(40-38-49)56-43-29-21-13-17-25-33-47(5)6/h37-42,45-48H,11-36,43-44H2,1-10H3
InChIKeyZWDPFZNYSGXJRJ-UHFFFAOYSA-N
XLogP17.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.37
LogP ≤ 517.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-methylnonoxy)-4-[2-[4-(8-methylnonoxy)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)benzene?
The IUPAC name of 1-(8-methylnonoxy)-4-[2-[4-(8-methylnonoxy)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)benzene (CID 91454124) is 1-(8-methylnonoxy)-4-[2-[4-(8-methylnonoxy)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)benzene.
What is the SMILES notation for 1-(8-methylnonoxy)-4-[2-[4-(8-methylnonoxy)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)benzene?
The canonical SMILES for 1-(8-methylnonoxy)-4-[2-[4-(8-methylnonoxy)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)benzene is CC(C)CCCCCCCOc1ccc(C(C)(C)c2ccc(OCCCCCCCC(C)C)c(CCCCCCCC(C)C)c2CCCCCCCC(C)C)cc1.
What is the InChIKey of 1-(8-methylnonoxy)-4-[2-[4-(8-methylnonoxy)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)benzene?
The InChIKey is ZWDPFZNYSGXJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H96O2/c1-45(2)31-23-15-11-19-27-35-51-52(36-28-20-12-16-24-32-46(3)4)54(57-44-30-22-14-18-26-34-48(7)8)42-41-53(51)55(9,10)49-37-39-50(40-38-49)56-43-29-21-13-17-25-33-47(5)6/h37-42,45-48H,11-36,43-44H2,1-10H3.
What are the key properties of 1-(8-methylnonoxy)-4-[2-[4-(8-methylnonoxy)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)benzene?
1-(8-methylnonoxy)-4-[2-[4-(8-methylnonoxy)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)benzene has a molecular weight of 789.37 g/mol, XLogP of 17.84, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methylnonoxy)-4-[2-[4-(8-methylnonoxy)phenyl]propan-2-yl]-2,3-bis(8-methylnonyl)benzene is sourced from PubChem (CID 91454124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).