7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate

C53H101NO5 — CID 176810769

IUPAC7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate
SMILESCCCCCCCCCC/C(=C/C(=O)OCCCCCCCN(CCCO)CCCCCCCOC(=O)/C=C(\CCCCC)CCCCCCCCCC)CCCCC
InChIInChI=1S/C53H101NO5/c1-5-9-13-15-17-19-23-31-40-50(38-29-11-7-3)48-52(56)58-46-35-27-21-25-33-42-54(44-37-45-55)43-34-26-22-28-36-47-59-53(57)49-51(39-30-12-8-4)41-32-24-20-18-16-14-10-6-2/h48-49,55H,5-47H2,1-4H3/b50-48+,51-49+
InChIKeyGYLNQTOEALBUBK-BSLTZQBWSA-N
MW832.39 g/mol
LogP15.73
Rot. Bonds47

About 7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate

7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate (PubChem CID 176810769) has the molecular formula C53H101NO5 and a molecular weight of 832.39 g/mol. Its IUPAC name is 7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate.

Molecular Properties

Compound Name7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate
PubChem CID176810769
Molecular FormulaC53H101NO5
Molecular Weight832.39 g/mol
Exact Mass831.77
IUPAC Name7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate
SMILESCCCCCCCCCC/C(=C/C(=O)OCCCCCCCN(CCCO)CCCCCCCOC(=O)/C=C(\CCCCC)CCCCCCCCCC)CCCCC
InChIInChI=1S/C53H101NO5/c1-5-9-13-15-17-19-23-31-40-50(38-29-11-7-3)48-52(56)58-46-35-27-21-25-33-42-54(44-37-45-55)43-34-26-22-28-36-47-59-53(57)49-51(39-30-12-8-4)41-32-24-20-18-16-14-10-6-2/h48-49,55H,5-47H2,1-4H3/b50-48+,51-49+
InChIKeyGYLNQTOEALBUBK-BSLTZQBWSA-N
XLogP15.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.39
LogP ≤ 515.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate
CID 176810844
5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate
CID 176810802
6-hydroxyhexyl 3-decyltridec-2-enoate
CID 150525862
6-bromohexyl (E)-3-pentylundec-2-enoate
CID 170163079
5-bromopentyl 3-hexylnon-2-enoate
CID 176810818
6-bromohexyl 3-octylundec-2-enoate
CID 176810758
11-bromoundecyl (Z)-3-propyltridec-2-enoate
CID 170162112
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
nonyl 5-[3-hydroxypropyl(8-oxooctyl)amino]pentanoate
CID 171813855
6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789

Frequently Asked Questions

What is the IUPAC name of 7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate?
The IUPAC name of 7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate (CID 176810769) is 7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate.
What is the SMILES notation for 7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate?
The canonical SMILES for 7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate is CCCCCCCCCC/C(=C/C(=O)OCCCCCCCN(CCCO)CCCCCCCOC(=O)/C=C(\CCCCC)CCCCCCCCCC)CCCCC.
What is the InChIKey of 7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate?
The InChIKey is GYLNQTOEALBUBK-BSLTZQBWSA-N. The full InChI is InChI=1S/C53H101NO5/c1-5-9-13-15-17-19-23-31-40-50(38-29-11-7-3)48-52(56)58-46-35-27-21-25-33-42-54(44-37-45-55)43-34-26-22-28-36-47-59-53(57)49-51(39-30-12-8-4)41-32-24-20-18-16-14-10-6-2/h48-49,55H,5-47H2,1-4H3/b50-48+,51-49+.
What are the key properties of 7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate?
7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate has a molecular weight of 832.39 g/mol, XLogP of 15.73, 47 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate is sourced from PubChem (CID 176810769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).