2-[4-[4-[(1E,3E)-6-ethyl-2,3,5-trimethylocta-1,3,5-trienyl]-3-methylphenyl]-2-(2-methoxyethyl)phenoxy]ethanol

C31H42O3 — CID 145122443

IUPAC2-[4-[4-[(1E,3E)-6-ethyl-2,3,5-trimethylocta-1,3,5-trienyl]-3-methylphenyl]-2-(2-methoxyethyl)phenoxy]ethanol
SMILESCCC(CC)=C(C)/C=C(C)/C(C)=C/c1ccc(-c2ccc(OCCO)c(CCOC)c2)cc1C
InChIInChI=1S/C31H42O3/c1-8-26(9-2)24(5)18-22(3)23(4)19-27-10-11-28(20-25(27)6)29-12-13-31(34-17-15-32)30(21-29)14-16-33-7/h10-13,18-21,32H,8-9,14-17H2,1-7H3/b22-18+,23-19+
InChIKeyMGSPXEWTTVAFRT-DPIBHUQISA-N
MW462.67 g/mol
LogP7.71
Rot. Bonds12

About 2-[4-[4-[(1E,3E)-6-ethyl-2,3,5-trimethylocta-1,3,5-trienyl]-3-methylphenyl]-2-(2-methoxyethyl)phenoxy]ethanol

2-[4-[4-[(1E,3E)-6-ethyl-2,3,5-trimethylocta-1,3,5-trienyl]-3-methylphenyl]-2-(2-methoxyethyl)phenoxy]ethanol (PubChem CID 145122443) has the molecular formula C31H42O3 and a molecular weight of 462.67 g/mol. Its IUPAC name is 2-[4-[4-[(1E,3E)-6-ethyl-2,3,5-trimethylocta-1,3,5-trienyl]-3-methylphenyl]-2-(2-methoxyethyl)phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[4-[(1E,3E)-6-ethyl-2,3,5-trimethylocta-1,3,5-trienyl]-3-methylphenyl]-2-(2-methoxyethyl)phenoxy]ethanol
PubChem CID145122443
Molecular FormulaC31H42O3
Molecular Weight462.67 g/mol
Exact Mass462.31
IUPAC Name2-[4-[4-[(1E,3E)-6-ethyl-2,3,5-trimethylocta-1,3,5-trienyl]-3-methylphenyl]-2-(2-methoxyethyl)phenoxy]ethanol
SMILESCCC(CC)=C(C)/C=C(C)/C(C)=C/c1ccc(-c2ccc(OCCO)c(CCOC)c2)cc1C
InChIInChI=1S/C31H42O3/c1-8-26(9-2)24(5)18-22(3)23(4)19-27-10-11-28(20-25(27)6)29-12-13-31(34-17-15-32)30(21-29)14-16-33-7/h10-13,18-21,32H,8-9,14-17H2,1-7H3/b22-18+,23-19+
InChIKeyMGSPXEWTTVAFRT-DPIBHUQISA-N
XLogP7.71
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-(2-methoxyethyl)phenoxy]ethanol
CID 145122006
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CID 142525652
2-[4-[4-[4-(2-hydroxyethoxy)-3-methylphenyl]phenyl]phenoxy]ethanol
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2-(4-amino-2-butylphenoxy)ethanol
CID 142157339
3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol
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2-[2-(2-hydroxyethoxy)-5-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]phenyl]ethanol
CID 19034529
2-[2-(2-hydroxyethoxy)-5-naphthalen-2-ylphenyl]ethyl 2-methylprop-2-enoate
CID 134201092
2-[4-(2-hydroxyethoxy)-2,3-dimethylphenoxy]ethanol
CID 14025005
ethyl 3-[5-amino-2-(2-methoxyethoxy)phenyl]propanoate
CID 146676304
[2-(2-hydroxyethoxy)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193027
2-[3-(hydroxymethyl)-4-(2-methoxyethoxy)phenyl]ethanol
CID 58235144
2-[(5-bromo-2-propoxyphenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine
CID 79341715

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1E,3E)-6-ethyl-2,3,5-trimethylocta-1,3,5-trienyl]-3-methylphenyl]-2-(2-methoxyethyl)phenoxy]ethanol?
The IUPAC name of 2-[4-[4-[(1E,3E)-6-ethyl-2,3,5-trimethylocta-1,3,5-trienyl]-3-methylphenyl]-2-(2-methoxyethyl)phenoxy]ethanol (CID 145122443) is 2-[4-[4-[(1E,3E)-6-ethyl-2,3,5-trimethylocta-1,3,5-trienyl]-3-methylphenyl]-2-(2-methoxyethyl)phenoxy]ethanol.
What is the SMILES notation for 2-[4-[4-[(1E,3E)-6-ethyl-2,3,5-trimethylocta-1,3,5-trienyl]-3-methylphenyl]-2-(2-methoxyethyl)phenoxy]ethanol?
The canonical SMILES for 2-[4-[4-[(1E,3E)-6-ethyl-2,3,5-trimethylocta-1,3,5-trienyl]-3-methylphenyl]-2-(2-methoxyethyl)phenoxy]ethanol is CCC(CC)=C(C)/C=C(C)/C(C)=C/c1ccc(-c2ccc(OCCO)c(CCOC)c2)cc1C.
What is the InChIKey of 2-[4-[4-[(1E,3E)-6-ethyl-2,3,5-trimethylocta-1,3,5-trienyl]-3-methylphenyl]-2-(2-methoxyethyl)phenoxy]ethanol?
The InChIKey is MGSPXEWTTVAFRT-DPIBHUQISA-N. The full InChI is InChI=1S/C31H42O3/c1-8-26(9-2)24(5)18-22(3)23(4)19-27-10-11-28(20-25(27)6)29-12-13-31(34-17-15-32)30(21-29)14-16-33-7/h10-13,18-21,32H,8-9,14-17H2,1-7H3/b22-18+,23-19+.
What are the key properties of 2-[4-[4-[(1E,3E)-6-ethyl-2,3,5-trimethylocta-1,3,5-trienyl]-3-methylphenyl]-2-(2-methoxyethyl)phenoxy]ethanol?
2-[4-[4-[(1E,3E)-6-ethyl-2,3,5-trimethylocta-1,3,5-trienyl]-3-methylphenyl]-2-(2-methoxyethyl)phenoxy]ethanol has a molecular weight of 462.67 g/mol, XLogP of 7.71, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(1E,3E)-6-ethyl-2,3,5-trimethylocta-1,3,5-trienyl]-3-methylphenyl]-2-(2-methoxyethyl)phenoxy]ethanol is sourced from PubChem (CID 145122443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).