[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate

C59H90N2O3 — CID 25233739

IUPAC[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
SMILESCC(C)=CCC/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/COC(=O)CCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C59H90N2O3/c1-48(2)22-14-23-49(3)24-15-25-50(4)26-16-27-51(5)28-17-29-52(6)30-18-31-53(7)32-19-33-54(8)34-20-35-55(9)36-21-37-56(10)42-47-64-59(63)41-40-58(62)61-45-43-60(44-46-61)57-38-12-11-13-39-57/h11-13,22,24,26,28,30,32,34,36,38-39,42H,14-21,23,25,27,29,31,33,35,37,40-41,43-47H2,1-10H3/b49-24+,50-26+,51-28+,52-30+,53-32+,54-34+,55-36+,56-42+
InChIKeyGFKGHZFHYYJAAY-VOGRMANASA-N
MW875.38 g/mol
LogP16.44
Rot. Bonds30

About [(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate

[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate (PubChem CID 25233739) has the molecular formula C59H90N2O3 and a molecular weight of 875.38 g/mol. Its IUPAC name is [(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Name[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
PubChem CID25233739
Molecular FormulaC59H90N2O3
Molecular Weight875.38 g/mol
Exact Mass874.70
IUPAC Name[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
SMILESCC(C)=CCC/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/COC(=O)CCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C59H90N2O3/c1-48(2)22-14-23-49(3)24-15-25-50(4)26-16-27-51(5)28-17-29-52(6)30-18-31-53(7)32-19-33-54(8)34-20-35-55(9)36-21-37-56(10)42-47-64-59(63)41-40-58(62)61-45-43-60(44-46-61)57-38-12-11-13-39-57/h11-13,22,24,26,28,30,32,34,36,38-39,42H,14-21,23,25,27,29,31,33,35,37,40-41,43-47H2,1-10H3/b49-24+,50-26+,51-28+,52-30+,53-32+,54-34+,55-36+,56-42+
InChIKeyGFKGHZFHYYJAAY-VOGRMANASA-N
XLogP16.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.38
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate with MolForge

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Related Compounds

ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
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1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
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[(2Z)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate
CID 22035471
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
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[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
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CID 138529966

Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate?
The IUPAC name of [(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate (CID 25233739) is [(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate.
What is the SMILES notation for [(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate?
The canonical SMILES for [(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate is CC(C)=CCC/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/COC(=O)CCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate?
The InChIKey is GFKGHZFHYYJAAY-VOGRMANASA-N. The full InChI is InChI=1S/C59H90N2O3/c1-48(2)22-14-23-49(3)24-15-25-50(4)26-16-27-51(5)28-17-29-52(6)30-18-31-53(7)32-19-33-54(8)34-20-35-55(9)36-21-37-56(10)42-47-64-59(63)41-40-58(62)61-45-43-60(44-46-61)57-38-12-11-13-39-57/h11-13,22,24,26,28,30,32,34,36,38-39,42H,14-21,23,25,27,29,31,33,35,37,40-41,43-47H2,1-10H3/b49-24+,50-26+,51-28+,52-30+,53-32+,54-34+,55-36+,56-42+.
What are the key properties of [(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate?
[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate has a molecular weight of 875.38 g/mol, XLogP of 16.44, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl] 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate is sourced from PubChem (CID 25233739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).