[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

C38H54O6 — CID 123748451

IUPAC[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
SMILESC=CC(=O)OC(C)(C)CCOC(C)(C)c1ccc(C(C)(C)c2ccc(C(C)(CC)OCCC(C)(C)OC(=O)C=C)cc2)cc1
InChIInChI=1S/C38H54O6/c1-13-32(39)43-34(4,5)24-26-41-37(10,11)30-20-16-28(17-21-30)36(8,9)29-18-22-31(23-19-29)38(12,15-3)42-27-25-35(6,7)44-33(40)14-2/h13-14,16-23H,1-2,15,24-27H2,3-12H3
InChIKeyVPZWDINNXUXHCS-UHFFFAOYSA-N
MW606.84 g/mol
LogP8.70
Rot. Bonds17

About [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

[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 (PubChem CID 123748451) has the molecular formula C38H54O6 and a molecular weight of 606.84 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123748451
Molecular FormulaC38H54O6
Molecular Weight606.84 g/mol
Exact Mass606.39
IUPAC Name[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
SMILESC=CC(=O)OC(C)(C)CCOC(C)(C)c1ccc(C(C)(C)c2ccc(C(C)(CC)OCCC(C)(C)OC(=O)C=C)cc2)cc1
InChIInChI=1S/C38H54O6/c1-13-32(39)43-34(4,5)24-26-41-37(10,11)30-20-16-28(17-21-30)36(8,9)29-18-22-31(23-19-29)38(12,15-3)42-27-25-35(6,7)44-33(40)14-2/h13-14,16-23H,1-2,15,24-27H2,3-12H3
InChIKeyVPZWDINNXUXHCS-UHFFFAOYSA-N
XLogP8.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.84
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 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

[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
[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-[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
[2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 138631455
[5-[2-[4-[2-[4-[2-[2-[ethyl(prop-2-enoyloxy)amino]-2-hydroxyethoxy]butan-2-yl]phenyl]propan-2-yl]phenyl]butan-2-yloxy]-4-hydroxy-2-methylpentan-2-yl] prop-2-enoate
CID 176567569
[2-methyl-4-(2-methylpent-4-en-2-yloxy)butan-2-yl] prop-2-enoate
CID 88942481
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
[4-[4-ethyl-2,6-dimethyl-6-(3-methyl-3-prop-2-enoyloxybutoxy)-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate
CID 170115669
4-[2-[3-(4-hydroxyphenoxy)-3-methylbutoxy]butan-2-yl]phenol
CID 145357107
(3-methyl-3-prop-2-enoyloxybutyl) 2-ethylbenzoate
CID 59482865

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OC(C)(C)CCOC(C)(C)c1ccc(C(C)(C)c2ccc(C(C)(CC)OCCC(C)(C)OC(=O)C=C)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is VPZWDINNXUXHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O6/c1-13-32(39)43-34(4,5)24-26-41-37(10,11)30-20-16-28(17-21-30)36(8,9)29-18-22-31(23-19-29)38(12,15-3)42-27-25-35(6,7)44-33(40)14-2/h13-14,16-23H,1-2,15,24-27H2,3-12H3.
What are the key properties of [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?
[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 has a molecular weight of 606.84 g/mol, XLogP of 8.70, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123748451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).