4-trityloxybutyl 2-methylprop-2-enoate

C27H28O3 — CID 141487802

IUPAC4-trityloxybutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28O3/c1-22(2)26(28)29-20-12-13-21-30-27(23-14-6-3-7-15-23,24-16-8-4-9-17-24)25-18-10-5-11-19-25/h3-11,14-19H,1,12-13,20-21H2,2H3
InChIKeyOTPDZRSCWOZQTQ-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.89
Rot. Bonds10

About 4-trityloxybutyl 2-methylprop-2-enoate

4-trityloxybutyl 2-methylprop-2-enoate (PubChem CID 141487802) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-trityloxybutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-trityloxybutyl 2-methylprop-2-enoate
PubChem CID141487802
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name4-trityloxybutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28O3/c1-22(2)26(28)29-20-12-13-21-30-27(23-14-6-3-7-15-23,24-16-8-4-9-17-24)25-18-10-5-11-19-25/h3-11,14-19H,1,12-13,20-21H2,2H3
InChIKeyOTPDZRSCWOZQTQ-UHFFFAOYSA-N
XLogP5.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[diphenyl(propoxy)methyl]phenyl]methoxy]ethyl 2-methylprop-2-enoate
CID 90442636
4-(2-phenylpropan-2-ylsulfanyl)butyl 2-methylprop-2-enoate
CID 66643500
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
CID 175978198
CID 175978198
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
3-phenylsulfanylpropyl 2-methylprop-2-enoate
CID 140680016
5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate
CID 167430528
acetic acid;trityl 2-methylprop-2-enoate
CID 174941434
14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate
CID 166506035
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883

Frequently Asked Questions

What is the IUPAC name of 4-trityloxybutyl 2-methylprop-2-enoate?
The IUPAC name of 4-trityloxybutyl 2-methylprop-2-enoate (CID 141487802) is 4-trityloxybutyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-trityloxybutyl 2-methylprop-2-enoate?
The canonical SMILES for 4-trityloxybutyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-trityloxybutyl 2-methylprop-2-enoate?
The InChIKey is OTPDZRSCWOZQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3/c1-22(2)26(28)29-20-12-13-21-30-27(23-14-6-3-7-15-23,24-16-8-4-9-17-24)25-18-10-5-11-19-25/h3-11,14-19H,1,12-13,20-21H2,2H3.
What are the key properties of 4-trityloxybutyl 2-methylprop-2-enoate?
4-trityloxybutyl 2-methylprop-2-enoate has a molecular weight of 400.52 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-trityloxybutyl 2-methylprop-2-enoate is sourced from PubChem (CID 141487802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).