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

C33H38O3 — CID 171421209

IUPAC5-[1,1-bis(3-methyl-4-prop-2-enoxyphenyl)ethyl]-1,3-dimethyl-2-prop-2-enoxybenzene
SMILESC=CCOc1ccc(C(C)(c2ccc(OCC=C)c(C)c2)c2cc(C)c(OCC=C)c(C)c2)cc1C
InChIInChI=1S/C33H38O3/c1-9-16-34-30-14-12-27(19-23(30)4)33(8,28-13-15-31(24(5)20-28)35-17-10-2)29-21-25(6)32(26(7)22-29)36-18-11-3/h9-15,19-22H,1-3,16-18H2,4-8H3
InChIKeyIWQPMAUWDLHFBO-UHFFFAOYSA-N
MW482.66 g/mol
LogP7.97
Rot. Bonds12

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

5-[1,1-bis(3-methyl-4-prop-2-enoxyphenyl)ethyl]-1,3-dimethyl-2-prop-2-enoxybenzene (PubChem CID 171421209) has the molecular formula C33H38O3 and a molecular weight of 482.66 g/mol. Its IUPAC name is 5-[1,1-bis(3-methyl-4-prop-2-enoxyphenyl)ethyl]-1,3-dimethyl-2-prop-2-enoxybenzene.

Molecular Properties

Compound Name5-[1,1-bis(3-methyl-4-prop-2-enoxyphenyl)ethyl]-1,3-dimethyl-2-prop-2-enoxybenzene
PubChem CID171421209
Molecular FormulaC33H38O3
Molecular Weight482.66 g/mol
Exact Mass482.28
IUPAC Name5-[1,1-bis(3-methyl-4-prop-2-enoxyphenyl)ethyl]-1,3-dimethyl-2-prop-2-enoxybenzene
SMILESC=CCOc1ccc(C(C)(c2ccc(OCC=C)c(C)c2)c2cc(C)c(OCC=C)c(C)c2)cc1C
InChIInChI=1S/C33H38O3/c1-9-16-34-30-14-12-27(19-23(30)4)33(8,28-13-15-31(24(5)20-28)35-17-10-2)29-21-25(6)32(26(7)22-29)36-18-11-3/h9-15,19-22H,1-3,16-18H2,4-8H3
InChIKeyIWQPMAUWDLHFBO-UHFFFAOYSA-N
XLogP7.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 57.97
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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Related Compounds

2,4-dimethyl-1-prop-2-enoxybenzene
CID 3023179
2-[2-[4-[1,1-bis[3-methyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]ethyl]-2,6-dimethylphenoxy]ethyl]oxirane;2,2-dimethylpropane;ethane
CID 176676204
4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene
CID 22242077
3,5-dimethyl-4-prop-2-enoxybenzaldehyde
CID 28932608
4-[1,1-bis(4-hydroperoxy-3-methylphenyl)ethyl]-1-hydroperoxy-2-methylbenzene
CID 89043876
3-methyl-4-prop-2-enoxybenzenesulfonamide
CID 82921078
4-methyl-7,8-bis(prop-2-enoxy)chromen-2-one
CID 3998544
4-tert-butyl-2-prop-2-enoxy-1-prop-2-enylbenzene
CID 145079777
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
2-tert-butyl-1-methyl-3-prop-2-enoxybenzene
CID 146377122
(3,5-dimethyl-2-prop-2-enoxyphenyl)boronic acid
CID 139964809
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414

Frequently Asked Questions

What is the IUPAC name of 5-[1,1-bis(3-methyl-4-prop-2-enoxyphenyl)ethyl]-1,3-dimethyl-2-prop-2-enoxybenzene?
The IUPAC name of 5-[1,1-bis(3-methyl-4-prop-2-enoxyphenyl)ethyl]-1,3-dimethyl-2-prop-2-enoxybenzene (CID 171421209) is 5-[1,1-bis(3-methyl-4-prop-2-enoxyphenyl)ethyl]-1,3-dimethyl-2-prop-2-enoxybenzene.
What is the SMILES notation for 5-[1,1-bis(3-methyl-4-prop-2-enoxyphenyl)ethyl]-1,3-dimethyl-2-prop-2-enoxybenzene?
The canonical SMILES for 5-[1,1-bis(3-methyl-4-prop-2-enoxyphenyl)ethyl]-1,3-dimethyl-2-prop-2-enoxybenzene is C=CCOc1ccc(C(C)(c2ccc(OCC=C)c(C)c2)c2cc(C)c(OCC=C)c(C)c2)cc1C.
What is the InChIKey of 5-[1,1-bis(3-methyl-4-prop-2-enoxyphenyl)ethyl]-1,3-dimethyl-2-prop-2-enoxybenzene?
The InChIKey is IWQPMAUWDLHFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O3/c1-9-16-34-30-14-12-27(19-23(30)4)33(8,28-13-15-31(24(5)20-28)35-17-10-2)29-21-25(6)32(26(7)22-29)36-18-11-3/h9-15,19-22H,1-3,16-18H2,4-8H3.
What are the key properties of 5-[1,1-bis(3-methyl-4-prop-2-enoxyphenyl)ethyl]-1,3-dimethyl-2-prop-2-enoxybenzene?
5-[1,1-bis(3-methyl-4-prop-2-enoxyphenyl)ethyl]-1,3-dimethyl-2-prop-2-enoxybenzene has a molecular weight of 482.66 g/mol, XLogP of 7.97, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1-bis(3-methyl-4-prop-2-enoxyphenyl)ethyl]-1,3-dimethyl-2-prop-2-enoxybenzene is sourced from PubChem (CID 171421209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).