1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate

C29H36O6 — CID 20746543

IUPAC1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)COc1ccc(CC(C)(C)Cc2ccc(OCC(C)OC(=O)C=C)cc2)cc1
InChIInChI=1S/C29H36O6/c1-7-27(30)34-21(3)19-32-25-13-9-23(10-14-25)17-29(5,6)18-24-11-15-26(16-12-24)33-20-22(4)35-28(31)8-2/h7-16,21-22H,1-2,17-20H2,3-6H3
InChIKeyXRRAAWVHURAJCF-UHFFFAOYSA-N
MW480.60 g/mol
LogP5.49
Rot. Bonds14

About 1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate

1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate (PubChem CID 20746543) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is 1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate
PubChem CID20746543
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)COc1ccc(CC(C)(C)Cc2ccc(OCC(C)OC(=O)C=C)cc2)cc1
InChIInChI=1S/C29H36O6/c1-7-27(30)34-21(3)19-32-25-13-9-23(10-14-25)17-29(5,6)18-24-11-15-26(16-12-24)33-20-22(4)35-28(31)8-2/h7-16,21-22H,1-2,17-20H2,3-6H3
InChIKeyXRRAAWVHURAJCF-UHFFFAOYSA-N
XLogP5.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxyethoxy)phenyl]propyl]phenoxy]ethyl prop-2-enoate;1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate;methane;3-[4-[2-[4-(prop-2-enoyloxymethyl)phenyl]propan-2-yl]phenoxy]propyl prop-2-enoate;2-[4-[2-[4-(2-prop-2-enylperoxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
CID 161346469
1-[1-(1-phenoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl prop-2-enoate
CID 69379024
4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]benzoic acid
CID 101004766
5-(4-methylphenoxy)pentan-2-yl prop-2-enoate
CID 23527604
1,3-bis(4-hydroxyphenoxy)propan-2-yl prop-2-enoate
CID 58280736
(1-hydroxy-2-phenoxyethyl) prop-2-enoate
CID 66615997
1-[4-[2-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]ethyl]phenoxy]propan-2-yl prop-2-enoate;1-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]phenoxy]propan-2-yl 2-methylprop-2-enoate;1-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]phenoxy]propan-2-yl prop-2-enoate
CID 158521665
[4-[2-[4-[2-(4-prop-2-enoyloxycarbonyloxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl] 6-prop-2-enoyloxyhexanoate;1-[4-[2-[4-[2-[4-(2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]propan-2-yl prop-2-enoate
CID 90824743
[1-(4-benzylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 142355257
1-[1-[2,2-dimethyl-3-[2-(2-prop-2-enoyloxypropoxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl prop-2-enoate
CID 91751167
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]propan-2-yl 2-methylprop-2-enoate;1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]propan-2-yl prop-2-enoate;1-[4-(N-(4-phenylphenyl)anilino)phenoxy]propan-2-yl 2-methylprop-2-enoate
CID 160871173

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate?
The IUPAC name of 1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate (CID 20746543) is 1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate.
What is the SMILES notation for 1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate?
The canonical SMILES for 1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate is C=CC(=O)OC(C)COc1ccc(CC(C)(C)Cc2ccc(OCC(C)OC(=O)C=C)cc2)cc1.
What is the InChIKey of 1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate?
The InChIKey is XRRAAWVHURAJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O6/c1-7-27(30)34-21(3)19-32-25-13-9-23(10-14-25)17-29(5,6)18-24-11-15-26(16-12-24)33-20-22(4)35-28(31)8-2/h7-16,21-22H,1-2,17-20H2,3-6H3.
What are the key properties of 1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate?
1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate has a molecular weight of 480.60 g/mol, XLogP of 5.49, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,2-dimethyl-3-[4-(2-prop-2-enoyloxypropoxy)phenyl]propyl]phenoxy]propan-2-yl prop-2-enoate is sourced from PubChem (CID 20746543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).