[2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate

C27H36O3 — CID 138631455

IUPAC[2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CCOC(C)(C)c1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C27H36O3/c1-20(2)24(28)30-25(3,4)18-19-29-27(7,8)23-16-14-22(15-17-23)26(5,6)21-12-10-9-11-13-21/h9-17H,1,18-19H2,2-8H3
InChIKeyDBPQCNVPZNGTNX-UHFFFAOYSA-N
MW408.58 g/mol
LogP6.55
Rot. Bonds9

About [2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate

[2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate (PubChem CID 138631455) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is [2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
PubChem CID138631455
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Name[2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CCOC(C)(C)c1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C27H36O3/c1-20(2)24(28)30-25(3,4)18-19-29-27(7,8)23-16-14-22(15-17-23)26(5,6)21-12-10-9-11-13-21/h9-17H,1,18-19H2,2-8H3
InChIKeyDBPQCNVPZNGTNX-UHFFFAOYSA-N
XLogP6.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methyl-4-[2-[4-[2-[4-[2-[3-methyl-3-(2-methylprop-2-enoyloxy)butoxy]propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 89135330
[4-[2-[4-[2-[4-[2-(3-acetyloxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]-2-methylbutan-2-yl] acetate
CID 169145166
[2-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 121306738
2-phenylpropan-2-yl 2-methylprop-2-enoate;trimethylsilylmethyl 2-methylprop-2-enoate
CID 86753510
[2-methyl-4-[2-[4-[2-[4-[2-(3-methyl-3-prop-2-enoyloxybutoxy)butan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butan-2-yl] prop-2-enoate
CID 123748451
[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360
2-(4-tert-butylphenyl)propan-2-yl 2-methylprop-2-enoate
CID 118193786
2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 138664730
acetic acid;trityl 2-methylprop-2-enoate
CID 174941434
(3-hydroxy-3-methylbutyl) benzoate;[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] benzoate;2-methylprop-2-enoyl chloride
CID 160698630
[1,2,2,2-tetraethoxy-1-[4-[2-[4-[1,2,2,2-tetraethoxy-1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl] 2-methylprop-2-enoate
CID 54387350
[4-[1-amino-1-[4-[2-[4-(2-ethoxypropan-2-yl)phenyl]propan-2-yl]phenyl]ethoxy]-2-methylbutan-2-yl] prop-2-enoate
CID 137444505

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate (CID 138631455) is [2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)CCOC(C)(C)c1ccc(C(C)(C)c2ccccc2)cc1.
What is the InChIKey of [2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate?
The InChIKey is DBPQCNVPZNGTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-20(2)24(28)30-25(3,4)18-19-29-27(7,8)23-16-14-22(15-17-23)26(5,6)21-12-10-9-11-13-21/h9-17H,1,18-19H2,2-8H3.
What are the key properties of [2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate?
[2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate has a molecular weight of 408.58 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 138631455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).