[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

C39H56O6 — CID 89135330

IUPAC[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
SMILESC=C(C)C(=O)OC(C)(C)CCOC(C)(C)c1ccc(C(C)(C)c2ccc(C(C)(C)OCCC(C)(C)OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C39H56O6/c1-27(2)33(40)44-35(5,6)23-25-42-38(11,12)31-19-15-29(16-20-31)37(9,10)30-17-21-32(22-18-30)39(13,14)43-26-24-36(7,8)45-34(41)28(3)4/h15-22H,1,3,23-26H2,2,4-14H3
InChIKeyRZFPVIXMLFKDOP-UHFFFAOYSA-N
MW620.87 g/mol
LogP9.09
Rot. Bonds16

About [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

[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 (PubChem CID 89135330) has the molecular formula C39H56O6 and a molecular weight of 620.87 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89135330
Molecular FormulaC39H56O6
Molecular Weight620.87 g/mol
Exact Mass620.41
IUPAC Name[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
SMILESC=C(C)C(=O)OC(C)(C)CCOC(C)(C)c1ccc(C(C)(C)c2ccc(C(C)(C)OCCC(C)(C)OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C39H56O6/c1-27(2)33(40)44-35(5,6)23-25-42-38(11,12)31-19-15-29(16-20-31)37(9,10)30-17-21-32(22-18-30)39(13,14)43-26-24-36(7,8)45-34(41)28(3)4/h15-22H,1,3,23-26H2,2,4-14H3
InChIKeyRZFPVIXMLFKDOP-UHFFFAOYSA-N
XLogP9.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 59.09
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-(2-methylprop-2-enoyloxy)butoxy]propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 138631455
[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-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-methyl-4-[2-[2,4,6-tris(1-phenylethyl)phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate
CID 121306738
[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
4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol
CID 155425959
2,5,5-trimethylhexan-2-yl 2-methylprop-2-enoate
CID 88557517
2,4-dimethyl-4-[3-methyl-3-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]butoxy]pent-1-en-3-one;ethane
CID 142098773
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OC(C)(C)CCOC(C)(C)c1ccc(C(C)(C)c2ccc(C(C)(C)OCCC(C)(C)OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is RZFPVIXMLFKDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O6/c1-27(2)33(40)44-35(5,6)23-25-42-38(11,12)31-19-15-29(16-20-31)37(9,10)30-17-21-32(22-18-30)39(13,14)43-26-24-36(7,8)45-34(41)28(3)4/h15-22H,1,3,23-26H2,2,4-14H3.
What are the key properties of [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?
[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 has a molecular weight of 620.87 g/mol, XLogP of 9.09, 16 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-(2-methylprop-2-enoyloxy)butoxy]propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89135330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).