[2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate

C41H56O12 — CID 130395501

IUPAC[2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate
SMILESC=C(C)C(=O)OCCOCC(O)COC(=O)c1ccc(C(C)(CC)C(CC)(CC)c2ccc(C(=O)OC(CO)COCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C41H56O12/c1-9-40(8,32-16-12-30(13-17-32)38(46)52-26-34(43)25-48-20-22-50-36(44)28(4)5)41(10-2,11-3)33-18-14-31(15-19-33)39(47)53-35(24-42)27-49-21-23-51-37(45)29(6)7/h12-19,34-35,42-43H,4,6,9-11,20-27H2,1-3,5,7-8H3
InChIKeyYCWWWQWGKPYWAV-UHFFFAOYSA-N
MW740.89 g/mol
LogP5.42
Rot. Bonds24

About [2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate

[2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate (PubChem CID 130395501) has the molecular formula C41H56O12 and a molecular weight of 740.89 g/mol. Its IUPAC name is [2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate.

Molecular Properties

Compound Name[2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate
PubChem CID130395501
Molecular FormulaC41H56O12
Molecular Weight740.89 g/mol
Exact Mass740.38
IUPAC Name[2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate
SMILESC=C(C)C(=O)OCCOCC(O)COC(=O)c1ccc(C(C)(CC)C(CC)(CC)c2ccc(C(=O)OC(CO)COCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C41H56O12/c1-9-40(8,32-16-12-30(13-17-32)38(46)52-26-34(43)25-48-20-22-50-36(44)28(4)5)41(10-2,11-3)33-18-14-31(15-19-33)39(47)53-35(24-42)27-49-21-23-51-37(45)29(6)7/h12-19,34-35,42-43H,4,6,9-11,20-27H2,1-3,5,7-8H3
InChIKeyYCWWWQWGKPYWAV-UHFFFAOYSA-N
XLogP5.42
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.89
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-6-(2-methylprop-2-enoyloxy)hexyl] 4-[4-[1-hydroxy-6-(2-methylprop-2-enoyloxy)hexan-2-yl]oxycarbonylphenyl]benzoate
CID 130395115
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate
CID 177277344
2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate
CID 58004905
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate
CID 160649361
2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-hydroxybenzoate
CID 118331665
[2-hydroxy-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]propyl] 2-methylprop-2-enoate
CID 177277255
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-[2-[2-[3-[2,3-bis[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]propoxy]-2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 123639190
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
[2-[4-(hexadecylamino)benzoyl]oxy-3-hydroxypropyl] 4-(hexadecylamino)benzoate
CID 13255327

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate?
The IUPAC name of [2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate (CID 130395501) is [2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate.
What is the SMILES notation for [2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate?
The canonical SMILES for [2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate is C=C(C)C(=O)OCCOCC(O)COC(=O)c1ccc(C(C)(CC)C(CC)(CC)c2ccc(C(=O)OC(CO)COCCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate?
The InChIKey is YCWWWQWGKPYWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56O12/c1-9-40(8,32-16-12-30(13-17-32)38(46)52-26-34(43)25-48-20-22-50-36(44)28(4)5)41(10-2,11-3)33-18-14-31(15-19-33)39(47)53-35(24-42)27-49-21-23-51-37(45)29(6)7/h12-19,34-35,42-43H,4,6,9-11,20-27H2,1-3,5,7-8H3.
What are the key properties of [2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate?
[2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate has a molecular weight of 740.89 g/mol, XLogP of 5.42, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propyl] 4-[4-ethyl-4-[4-[1-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxy]propan-2-yl]oxycarbonylphenyl]-3-methylhexan-3-yl]benzoate is sourced from PubChem (CID 130395501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).