ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate

C47H72O8 — CID 70191731

IUPACethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate
SMILESC=C(C(=O)OCC)c1ccc(OCCCCCCCCCCCOCCCOCCCCCCCCCCCOc2ccc(C(=C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C47H72O8/c1-5-52-46(48)40(3)42-26-30-44(31-27-42)54-38-23-19-15-11-7-9-13-17-21-34-50-36-25-37-51-35-22-18-14-10-8-12-16-20-24-39-55-45-32-28-43(29-33-45)41(4)47(49)53-6-2/h26-33H,3-25,34-39H2,1-2H3
InChIKeyXBSPEWUFXOSHJF-UHFFFAOYSA-N
MW765.09 g/mol
LogP11.74
Rot. Bonds36

About ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate

ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate (PubChem CID 70191731) has the molecular formula C47H72O8 and a molecular weight of 765.09 g/mol. Its IUPAC name is ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate
PubChem CID70191731
Molecular FormulaC47H72O8
Molecular Weight765.09 g/mol
Exact Mass764.52
IUPAC Nameethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate
SMILESC=C(C(=O)OCC)c1ccc(OCCCCCCCCCCCOCCCOCCCCCCCCCCCOc2ccc(C(=C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C47H72O8/c1-5-52-46(48)40(3)42-26-30-44(31-27-42)54-38-23-19-15-11-7-9-13-17-21-34-50-36-25-37-51-35-22-18-14-10-8-12-16-20-24-39-55-45-32-28-43(29-33-45)41(4)47(49)53-6-2/h26-33H,3-25,34-39H2,1-2H3
InChIKeyXBSPEWUFXOSHJF-UHFFFAOYSA-N
XLogP11.74
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.09
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate with MolForge

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Related Compounds

ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
ethyl 4-[3-(2-methoxyethoxy)propoxy]benzoate
CID 103408920
methyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate
CID 18767093
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate
CID 18767094
octadecyl 2-(4-cyanophenyl)prop-2-enoate
CID 137370257
[amino-[4-[6-[4-[amino(azaniumylidene)methyl]phenoxy]hexoxy]phenyl]methylidene]azanium
CID 51381298
ethyl 2-(6-chloro-3-pyridinyl)prop-2-enoate
CID 19082033
4-(3-pentoxypropoxy)benzenecarbothioamide
CID 43291486
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate (CID 70191731) is ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate is C=C(C(=O)OCC)c1ccc(OCCCCCCCCCCCOCCCOCCCCCCCCCCCOc2ccc(C(=C)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate?
The InChIKey is XBSPEWUFXOSHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H72O8/c1-5-52-46(48)40(3)42-26-30-44(31-27-42)54-38-23-19-15-11-7-9-13-17-21-34-50-36-25-37-51-35-22-18-14-10-8-12-16-20-24-39-55-45-32-28-43(29-33-45)41(4)47(49)53-6-2/h26-33H,3-25,34-39H2,1-2H3.
What are the key properties of ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate?
ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate has a molecular weight of 765.09 g/mol, XLogP of 11.74, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 70191731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).