1,3,4-trimethyl-5-[1-(3-methyl-2-prop-2-enoxyphenyl)-1-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-enoxybenzene

C36H44O3 — CID 171421190

IUPAC1,3,4-trimethyl-5-[1-(3-methyl-2-prop-2-enoxyphenyl)-1-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-enoxybenzene
SMILESC=CCOc1c(C)cccc1C(C)(c1cc(C)c(OCC=C)c(C)c1C)c1cc(C)c(OCC=C)c(C)c1C
InChIInChI=1S/C36H44O3/c1-12-18-37-33-24(5)21-31(26(7)28(33)9)36(11,30-17-15-16-23(4)35(30)39-20-14-3)32-22-25(6)34(38-19-13-2)29(10)27(32)8/h12-17,21-22H,1-3,18-20H2,4-11H3
InChIKeySGLMXBHVTBCZCP-UHFFFAOYSA-N
MW524.75 g/mol
LogP8.89
Rot. Bonds12

About 1,3,4-trimethyl-5-[1-(3-methyl-2-prop-2-enoxyphenyl)-1-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-enoxybenzene

1,3,4-trimethyl-5-[1-(3-methyl-2-prop-2-enoxyphenyl)-1-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-enoxybenzene (PubChem CID 171421190) has the molecular formula C36H44O3 and a molecular weight of 524.75 g/mol. Its IUPAC name is 1,3,4-trimethyl-5-[1-(3-methyl-2-prop-2-enoxyphenyl)-1-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-enoxybenzene.

Molecular Properties

Compound Name1,3,4-trimethyl-5-[1-(3-methyl-2-prop-2-enoxyphenyl)-1-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-enoxybenzene
PubChem CID171421190
Molecular FormulaC36H44O3
Molecular Weight524.75 g/mol
Exact Mass524.33
IUPAC Name1,3,4-trimethyl-5-[1-(3-methyl-2-prop-2-enoxyphenyl)-1-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-enoxybenzene
SMILESC=CCOc1c(C)cccc1C(C)(c1cc(C)c(OCC=C)c(C)c1C)c1cc(C)c(OCC=C)c(C)c1C
InChIInChI=1S/C36H44O3/c1-12-18-37-33-24(5)21-31(26(7)28(33)9)36(11,30-17-15-16-23(4)35(30)39-20-14-3)32-22-25(6)34(38-19-13-2)29(10)27(32)8/h12-17,21-22H,1-3,18-20H2,4-11H3
InChIKeySGLMXBHVTBCZCP-UHFFFAOYSA-N
XLogP8.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethyl-5-[1-(3-methyl-2-prop-2-enoxyphenyl)-1-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-enoxybenzene?
The IUPAC name of 1,3,4-trimethyl-5-[1-(3-methyl-2-prop-2-enoxyphenyl)-1-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-enoxybenzene (CID 171421190) is 1,3,4-trimethyl-5-[1-(3-methyl-2-prop-2-enoxyphenyl)-1-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-enoxybenzene.
What is the SMILES notation for 1,3,4-trimethyl-5-[1-(3-methyl-2-prop-2-enoxyphenyl)-1-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-enoxybenzene?
The canonical SMILES for 1,3,4-trimethyl-5-[1-(3-methyl-2-prop-2-enoxyphenyl)-1-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-enoxybenzene is C=CCOc1c(C)cccc1C(C)(c1cc(C)c(OCC=C)c(C)c1C)c1cc(C)c(OCC=C)c(C)c1C.
What is the InChIKey of 1,3,4-trimethyl-5-[1-(3-methyl-2-prop-2-enoxyphenyl)-1-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-enoxybenzene?
The InChIKey is SGLMXBHVTBCZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O3/c1-12-18-37-33-24(5)21-31(26(7)28(33)9)36(11,30-17-15-16-23(4)35(30)39-20-14-3)32-22-25(6)34(38-19-13-2)29(10)27(32)8/h12-17,21-22H,1-3,18-20H2,4-11H3.
What are the key properties of 1,3,4-trimethyl-5-[1-(3-methyl-2-prop-2-enoxyphenyl)-1-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-enoxybenzene?
1,3,4-trimethyl-5-[1-(3-methyl-2-prop-2-enoxyphenyl)-1-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-enoxybenzene has a molecular weight of 524.75 g/mol, XLogP of 8.89, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-5-[1-(3-methyl-2-prop-2-enoxyphenyl)-1-(2,3,5-trimethyl-4-prop-2-enoxyphenyl)ethyl]-2-prop-2-enoxybenzene is sourced from PubChem (CID 171421190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).