4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate

C63H84O20 — CID 59875945

IUPAC4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate
SMILESC=CC(=O)OCC(O)COC(=O)C(C/C=C/CCCCC)CC(=O)OC(COC(=O)C=C)COc1ccc(C(C)(C)c2ccc(OCC(COC(=O)C=C)OC(=O)CC(C/C=C/CCCCC)C(=O)OCC(O)COC(=O)C=C)cc2)cc1
InChIInChI=1S/C63H84O20/c1-9-15-17-19-21-23-25-45(61(72)80-39-49(64)37-76-55(66)11-3)35-59(70)82-53(43-78-57(68)13-5)41-74-51-31-27-47(28-32-51)63(7,8)48-29-33-52(34-30-48)75-42-54(44-79-58(69)14-6)83-60(71)36-46(26-24-22-20-18-16-10-2)62(73)81-40-50(65)38-77-56(67)12-4/h11-14,21-24,27-34,45-46,49-50,53-54,64-65H,3-6,9-10,15-20,25-26,35-44H2,1-2,7-8H3/b23-21+,24-22+
InChIKeyYBLBSPBXFRMZPF-MBALSZOMSA-N
MW1161.34 g/mol
LogP8.38
Rot. Bonds44

About 4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate

4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate (PubChem CID 59875945) has the molecular formula C63H84O20 and a molecular weight of 1161.34 g/mol. Its IUPAC name is 4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate.

Molecular Properties

Compound Name4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate
PubChem CID59875945
Molecular FormulaC63H84O20
Molecular Weight1161.34 g/mol
Exact Mass1160.56
IUPAC Name4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate
SMILESC=CC(=O)OCC(O)COC(=O)C(C/C=C/CCCCC)CC(=O)OC(COC(=O)C=C)COc1ccc(C(C)(C)c2ccc(OCC(COC(=O)C=C)OC(=O)CC(C/C=C/CCCCC)C(=O)OCC(O)COC(=O)C=C)cc2)cc1
InChIInChI=1S/C63H84O20/c1-9-15-17-19-21-23-25-45(61(72)80-39-49(64)37-76-55(66)11-3)35-59(70)82-53(43-78-57(68)13-5)41-74-51-31-27-47(28-32-51)63(7,8)48-29-33-52(34-30-48)75-42-54(44-79-58(69)14-6)83-60(71)36-46(26-24-22-20-18-16-10-2)62(73)81-40-50(65)38-77-56(67)12-4/h11-14,21-24,27-34,45-46,49-50,53-54,64-65H,3-6,9-10,15-20,25-26,35-44H2,1-2,7-8H3/b23-21+,24-22+
InChIKeyYBLBSPBXFRMZPF-MBALSZOMSA-N
XLogP8.38
TPSA269.32 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.34
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate with MolForge

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Related Compounds

[1-[4-[2-[4-[2-(2-bromo-2-methylpropanoyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 2-bromo-2-methylpropanoate
CID 165161414
[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
[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59069632
[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-nitroso-3-[4-[2-[4-(2-nitroso-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] but-3-enoate
CID 135297388
[2-[[4-[2-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]-1,2-bis[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]methyl]-4-oxohex-5-enyl] prop-2-enoate
CID 138702512
[1-phenylsulfanyl-3-[4-[2-[4-(3-phenylsulfanyl-2-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] prop-2-enoate
CID 23389656
(E)-2-[2-(2-hydroxypropoxy)-2-oxoethyl]dec-4-enoic acid
CID 101278459
3-[3-[4-[2-[4-[3-(3-prop-2-enoyloxypropoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]propyl prop-2-enoate
CID 57128581
[2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate
CID 118443193
2-[3-[4-[2-[4-[3-(2-prop-2-enoyloxyethoxy)propoxy]phenyl]propan-2-yl]phenoxy]propoxy]ethyl prop-2-enoate
CID 158911579
[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165252005

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate?
The IUPAC name of 4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate (CID 59875945) is 4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate.
What is the SMILES notation for 4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate?
The canonical SMILES for 4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate is C=CC(=O)OCC(O)COC(=O)C(C/C=C/CCCCC)CC(=O)OC(COC(=O)C=C)COc1ccc(C(C)(C)c2ccc(OCC(COC(=O)C=C)OC(=O)CC(C/C=C/CCCCC)C(=O)OCC(O)COC(=O)C=C)cc2)cc1.
What is the InChIKey of 4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate?
The InChIKey is YBLBSPBXFRMZPF-MBALSZOMSA-N. The full InChI is InChI=1S/C63H84O20/c1-9-15-17-19-21-23-25-45(61(72)80-39-49(64)37-76-55(66)11-3)35-59(70)82-53(43-78-57(68)13-5)41-74-51-31-27-47(28-32-51)63(7,8)48-29-33-52(34-30-48)75-42-54(44-79-58(69)14-6)83-60(71)36-46(26-24-22-20-18-16-10-2)62(73)81-40-50(65)38-77-56(67)12-4/h11-14,21-24,27-34,45-46,49-50,53-54,64-65H,3-6,9-10,15-20,25-26,35-44H2,1-2,7-8H3/b23-21+,24-22+.
What are the key properties of 4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate?
4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate has a molecular weight of 1161.34 g/mol, XLogP of 8.38, 44 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate is sourced from PubChem (CID 59875945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).