[4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate

C67H104O6 — CID 134474929

IUPAC[4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate
SMILESCCCC(=O)Oc1c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC(=O)CCC)c(OC)c1OC
InChIInChI=1S/C67H104O6/c1-17-28-62(68)72-64-60(14)61(65(73-63(69)29-18-2)67(71-16)66(64)70-15)49-48-59(13)47-27-46-58(12)45-26-44-57(11)43-25-42-56(10)41-24-40-55(9)39-23-38-54(8)37-22-36-53(7)35-21-34-52(6)33-20-32-51(5)31-19-30-50(3)4/h30,32,34,36,38,40,42,44,46,48H,17-29,31,33,35,37,39,41,43,45,47,49H2,1-16H3/b51-32+,52-34+,53-36+,54-38+,55-40+,56-42+,57-44+,58-46+,59-48+
InChIKeyJPTVGYYVPJXRNS-YYUVHBARSA-N
MW1005.56 g/mol
LogP20.47
Rot. Bonds37

About [4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate

[4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate (PubChem CID 134474929) has the molecular formula C67H104O6 and a molecular weight of 1005.56 g/mol. Its IUPAC name is [4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate.

Molecular Properties

Compound Name[4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate
PubChem CID134474929
Molecular FormulaC67H104O6
Molecular Weight1005.56 g/mol
Exact Mass1004.78
IUPAC Name[4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate
SMILESCCCC(=O)Oc1c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC(=O)CCC)c(OC)c1OC
InChIInChI=1S/C67H104O6/c1-17-28-62(68)72-64-60(14)61(65(73-63(69)29-18-2)67(71-16)66(64)70-15)49-48-59(13)47-27-46-58(12)45-26-44-57(11)43-25-42-56(10)41-24-40-55(9)39-23-38-54(8)37-22-36-53(7)35-21-34-52(6)33-20-32-51(5)31-19-30-50(3)4/h30,32,34,36,38,40,42,44,46,48H,17-29,31,33,35,37,39,41,43,45,47,49H2,1-16H3/b51-32+,52-34+,53-36+,54-38+,55-40+,56-42+,57-44+,58-46+,59-48+
InChIKeyJPTVGYYVPJXRNS-YYUVHBARSA-N
XLogP20.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.56
LogP ≤ 520.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate with MolForge

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Related Compounds

1,2-dimethoxy-3,4,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
CID 89245870
[2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate
CID 134474900
magnesium;1,2,3,4-tetramethoxy-5-methyl-6-[(2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethylhenicosa-2,6,10,14,18-pentaenyl]benzene;(6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene;chloride
CID 160515882
10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate
CID 59821515
2,3-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,4-diol
CID 10992743
2-[(2Z,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 175646711
2-[(2E,6E,10E,14E,18Z,22Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 66563646
2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 85358878
5-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl)-3-methoxy-6-methylbenzene-1,2,4-triol
CID 25203764
2-[(2E,6Z,10E,14Z,18E,22E,26E,30E,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 163183422
[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate
CID 5379593
2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 154815659

Frequently Asked Questions

What is the IUPAC name of [4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate?
The IUPAC name of [4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate (CID 134474929) is [4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate.
What is the SMILES notation for [4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate?
The canonical SMILES for [4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate is CCCC(=O)Oc1c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(OC(=O)CCC)c(OC)c1OC.
What is the InChIKey of [4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate?
The InChIKey is JPTVGYYVPJXRNS-YYUVHBARSA-N. The full InChI is InChI=1S/C67H104O6/c1-17-28-62(68)72-64-60(14)61(65(73-63(69)29-18-2)67(71-16)66(64)70-15)49-48-59(13)47-27-46-58(12)45-26-44-57(11)43-25-42-56(10)41-24-40-55(9)39-23-38-54(8)37-22-36-53(7)35-21-34-52(6)33-20-32-51(5)31-19-30-50(3)4/h30,32,34,36,38,40,42,44,46,48H,17-29,31,33,35,37,39,41,43,45,47,49H2,1-16H3/b51-32+,52-34+,53-36+,54-38+,55-40+,56-42+,57-44+,58-46+,59-48+.
What are the key properties of [4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate?
[4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate has a molecular weight of 1005.56 g/mol, XLogP of 20.47, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate is sourced from PubChem (CID 134474929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).