2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate

C31H40O8 — CID 158911579

IUPAC2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCCOc1ccc(C(C)(C)c2ccc(OCCCOCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C31H40O8/c1-5-29(32)38-23-21-34-17-7-19-36-27-13-9-25(10-14-27)31(3,4)26-11-15-28(16-12-26)37-20-8-18-35-22-24-39-30(33)6-2/h5-6,9-16H,1-2,7-8,17-24H2,3-4H3
InChIKeyJGSHPLWXMGLYKK-UHFFFAOYSA-N
MW540.65 g/mol
LogP5.04
Rot. Bonds20

About 2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate

2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate (PubChem CID 158911579) has the molecular formula C31H40O8 and a molecular weight of 540.65 g/mol. Its IUPAC name is 2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate
PubChem CID158911579
Molecular FormulaC31H40O8
Molecular Weight540.65 g/mol
Exact Mass540.27
IUPAC Name2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCCOc1ccc(C(C)(C)c2ccc(OCCCOCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C31H40O8/c1-5-29(32)38-23-21-34-17-7-19-36-27-13-9-25(10-14-27)31(3,4)26-11-15-28(16-12-26)37-20-8-18-35-22-24-39-30(33)6-2/h5-6,9-16H,1-2,7-8,17-24H2,3-4H3
InChIKeyJGSHPLWXMGLYKK-UHFFFAOYSA-N
XLogP5.04
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 55.04
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'}

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Related Compounds

3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate
CID 57128581
2-[2-[4-[2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 151210127
[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-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
CID 175070741
11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate
CID 164916146
2-[4-[1,1-bis[4-(2-prop-2-enoyloxyethoxy)phenyl]ethyl]phenoxy]ethyl prop-2-enoate;ethane
CID 145475606
bis(ethyl prop-2-enoate);2-[2-[4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethoxy]ethyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate;tricyclo[5.2.1.02,6]decane
CID 161390810
2-[4-[2-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
CID 59129637
2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 101011934
2-[2-(4-prop-1-en-2-ylphenoxy)ethoxy]ethyl prop-2-enoate
CID 163299706
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate (CID 158911579) is 2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate is C=CC(=O)OCCOCCCOc1ccc(C(C)(C)c2ccc(OCCCOCCOC(=O)C=C)cc2)cc1.
What is the InChIKey of 2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate?
The InChIKey is JGSHPLWXMGLYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O8/c1-5-29(32)38-23-21-34-17-7-19-36-27-13-9-25(10-14-27)31(3,4)26-11-15-28(16-12-26)37-20-8-18-35-22-24-39-30(33)6-2/h5-6,9-16H,1-2,7-8,17-24H2,3-4H3.
What are the key properties of 2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate?
2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate has a molecular weight of 540.65 g/mol, XLogP of 5.04, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate is sourced from PubChem (CID 158911579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).