[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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate

C63H96O4 — CID 88932307

IUPAC[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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate
SMILESCCC(=O)CC(=O)Oc1cc(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(O)c(C)c1C
InChIInChI=1S/C63H96O4/c1-15-60(64)46-62(65)67-61-45-59(63(66)58(14)57(61)13)44-43-56(12)42-24-41-55(11)40-23-39-54(10)38-22-37-53(9)36-21-35-52(8)34-20-33-51(7)32-19-31-50(6)30-18-29-49(5)28-17-27-48(4)26-16-25-47(2)3/h25,27,29,31,33,35,37,39,41,43,45,66H,15-24,26,28,30,32,34,36,38,40,42,44,46H2,1-14H3/b48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+
InChIKeyRFJOOXADDCQDLL-BUMPIXBRSA-N
MW917.46 g/mol
LogP19.33
Rot. Bonds33

About [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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate

[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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate (PubChem CID 88932307) has the molecular formula C63H96O4 and a molecular weight of 917.46 g/mol. Its IUPAC name is [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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate.

Molecular Properties

Compound Name[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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate
PubChem CID88932307
Molecular FormulaC63H96O4
Molecular Weight917.46 g/mol
Exact Mass916.73
IUPAC Name[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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate
SMILESCCC(=O)CC(=O)Oc1cc(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(O)c(C)c1C
InChIInChI=1S/C63H96O4/c1-15-60(64)46-62(65)67-61-45-59(63(66)58(14)57(61)13)44-43-56(12)42-24-41-55(11)40-23-39-54(10)38-22-37-53(9)36-21-35-52(8)34-20-33-51(7)32-19-31-50(6)30-18-29-49(5)28-17-27-48(4)26-16-25-47(2)3/h25,27,29,31,33,35,37,39,41,43,45,66H,15-24,26,28,30,32,34,36,38,40,42,44,46H2,1-14H3/b48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+
InChIKeyRFJOOXADDCQDLL-BUMPIXBRSA-N
XLogP19.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.46
LogP ≤ 519.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate?
The IUPAC name of [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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate (CID 88932307) is [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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate.
What is the SMILES notation for [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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate?
The canonical SMILES for [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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate is CCC(=O)CC(=O)Oc1cc(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(O)c(C)c1C.
What is the InChIKey of [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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate?
The InChIKey is RFJOOXADDCQDLL-BUMPIXBRSA-N. The full InChI is InChI=1S/C63H96O4/c1-15-60(64)46-62(65)67-61-45-59(63(66)58(14)57(61)13)44-43-56(12)42-24-41-55(11)40-23-39-54(10)38-22-37-53(9)36-21-35-52(8)34-20-33-51(7)32-19-31-50(6)30-18-29-49(5)28-17-27-48(4)26-16-25-47(2)3/h25,27,29,31,33,35,37,39,41,43,45,66H,15-24,26,28,30,32,34,36,38,40,42,44,46H2,1-14H3/b48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+.
What are the key properties of [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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate?
[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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate has a molecular weight of 917.46 g/mol, XLogP of 19.33, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate is sourced from PubChem (CID 88932307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).