11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate

C29H40O3 — CID 164916146

IUPAC11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C29H40O3/c1-4-28(30)32-24-16-11-9-7-5-6-8-10-15-23-31-27-21-19-26(20-22-27)29(2,3)25-17-13-12-14-18-25/h4,12-14,17-22H,1,5-11,15-16,23-24H2,2-3H3
InChIKeyGNANXQXTFFABAS-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.63
Rot. Bonds16

About 11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate

11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate (PubChem CID 164916146) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is 11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate.

Molecular Properties

Compound Name11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate
PubChem CID164916146
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Name11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C29H40O3/c1-4-28(30)32-24-16-11-9-7-5-6-8-10-15-23-31-27-21-19-26(20-22-27)29(2,3)25-17-13-12-14-18-25/h4,12-14,17-22H,1,5-11,15-16,23-24H2,2-3H3
InChIKeyGNANXQXTFFABAS-UHFFFAOYSA-N
XLogP7.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.63
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'}

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Related Compounds

4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
CID 175070741
3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate
CID 57128581
2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate
CID 158911579
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
2-[2-[4-[2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 151210127
2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate;ethane
CID 145475606
dodecyl prop-2-enoate;2-(4-nonylphenoxy)ethyl prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate;2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl prop-2-enoate
CID 167590150
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate;3-[3-(3-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate
CID 165050415
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
6-(4-formylphenoxy)hexyl prop-2-enoate;methanol
CID 145059918
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140

Frequently Asked Questions

What is the IUPAC name of 11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate?
The IUPAC name of 11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate (CID 164916146) is 11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate.
What is the SMILES notation for 11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate?
The canonical SMILES for 11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCOc1ccc(C(C)(C)c2ccccc2)cc1.
What is the InChIKey of 11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate?
The InChIKey is GNANXQXTFFABAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O3/c1-4-28(30)32-24-16-11-9-7-5-6-8-10-15-23-31-27-21-19-26(20-22-27)29(2,3)25-17-13-12-14-18-25/h4,12-14,17-22H,1,5-11,15-16,23-24H2,2-3H3.
What are the key properties of 11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate?
11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate has a molecular weight of 436.64 g/mol, XLogP of 7.63, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate is sourced from PubChem (CID 164916146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).