[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

C42H56O14 — CID 165050415

IUPAC[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
SMILESC=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)cc2)cc1.C=CC(=O)OCCCOCCCOCCCOC(=O)C=C
InChIInChI=1S/C27H32O8.C15H24O6/c1-5-25(30)34-17-21(28)15-32-23-11-7-19(8-12-23)27(3,4)20-9-13-24(14-10-20)33-16-22(29)18-35-26(31)6-2;1-3-14(16)20-12-6-10-18-8-5-9-19-11-7-13-21-15(17)4-2/h5-14,21-22,28-29H,1-2,15-18H2,3-4H3;3-4H,1-2,5-13H2
InChIKeyPOPJWLAPIYSOJY-UHFFFAOYSA-N
MW784.90 g/mol
LogP4.60
Rot. Bonds28

About [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

[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 (PubChem CID 165050415) has the molecular formula C42H56O14 and a molecular weight of 784.90 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID165050415
Molecular FormulaC42H56O14
Molecular Weight784.90 g/mol
Exact Mass784.37
IUPAC Name[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
SMILESC=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)cc2)cc1.C=CC(=O)OCCCOCCCOCCCOC(=O)C=C
InChIInChI=1S/C27H32O8.C15H24O6/c1-5-25(30)34-17-21(28)15-32-23-11-7-19(8-12-23)27(3,4)20-9-13-24(14-10-20)33-16-22(29)18-35-26(31)6-2;1-3-14(16)20-12-6-10-18-8-5-9-19-11-7-13-21-15(17)4-2/h5-14,21-22,28-29H,1-2,15-18H2,3-4H3;3-4H,1-2,5-13H2
InChIKeyPOPJWLAPIYSOJY-UHFFFAOYSA-N
XLogP4.60
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.90
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate
CID 57128581
[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 166781676
[3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 58121998
2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate
CID 158911579
[3-[4-[2-[4-[3-(2-formylprop-2-enoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 135300925
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 177277168
[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 23045934
2-O-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[5-methyl-2-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl] 1-O-(2-prop-2-enoyloxyethyl) 4-methylcyclohexane-1,2-dicarboxylate
CID 170238562
4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
CID 175070741
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[1-hydroxy-3-(propan-2-ylamino)propoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 167345216
11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate
CID 164916146
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 91047100

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C=C)cc2)cc1.C=CC(=O)OCCCOCCCOCCCOC(=O)C=C.
What is the InChIKey of [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?
The InChIKey is POPJWLAPIYSOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O8.C15H24O6/c1-5-25(30)34-17-21(28)15-32-23-11-7-19(8-12-23)27(3,4)20-9-13-24(14-10-20)33-16-22(29)18-35-26(31)6-2;1-3-14(16)20-12-6-10-18-8-5-9-19-11-7-13-21-15(17)4-2/h5-14,21-22,28-29H,1-2,15-18H2,3-4H3;3-4H,1-2,5-13H2.
What are the key properties of [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?
[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 has a molecular weight of 784.90 g/mol, XLogP of 4.60, 28 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 165050415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).