5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate

C43H81NO5 — CID 176810802

IUPAC5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate
SMILESCCCCCCCC/C(=C/C(=O)OCCCCCN(CCCO)CCCCCOC(=O)/C=C(\CCCC)CCCCCCCC)CCCC
InChIInChI=1S/C43H81NO5/c1-5-9-13-15-17-21-30-40(28-11-7-3)38-42(46)48-36-25-19-23-32-44(34-27-35-45)33-24-20-26-37-49-43(47)39-41(29-12-8-4)31-22-18-16-14-10-6-2/h38-39,45H,5-37H2,1-4H3/b40-38+,41-39+
InChIKeyYXKMWLMGHFNZMD-QYGUTFKISA-N
MW692.12 g/mol
LogP11.83
Rot. Bonds37

About 5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate

5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate (PubChem CID 176810802) has the molecular formula C43H81NO5 and a molecular weight of 692.12 g/mol. Its IUPAC name is 5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate.

Molecular Properties

Compound Name5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate
PubChem CID176810802
Molecular FormulaC43H81NO5
Molecular Weight692.12 g/mol
Exact Mass691.61
IUPAC Name5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate
SMILESCCCCCCCC/C(=C/C(=O)OCCCCCN(CCCO)CCCCCOC(=O)/C=C(\CCCC)CCCCCCCC)CCCC
InChIInChI=1S/C43H81NO5/c1-5-9-13-15-17-21-30-40(28-11-7-3)38-42(46)48-36-25-19-23-32-44(34-27-35-45)33-24-20-26-37-49-43(47)39-41(29-12-8-4)31-22-18-16-14-10-6-2/h38-39,45H,5-37H2,1-4H3/b40-38+,41-39+
InChIKeyYXKMWLMGHFNZMD-QYGUTFKISA-N
XLogP11.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.12
LogP ≤ 511.83
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'}

Analyze 5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-hydroxypropyl-[7-[(E)-3-pentyltridec-2-enoyl]oxyheptyl]amino]heptyl (E)-3-pentyltridec-2-enoate
CID 176810769
4-[4-[(Z)-3-heptylundec-2-enoyl]oxybutyl-(3-hydroxypropyl)amino]butyl (Z)-3-heptylundec-2-enoate
CID 176810844
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 5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate?
The IUPAC name of 5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate (CID 176810802) is 5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate.
What is the SMILES notation for 5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate?
The canonical SMILES for 5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate is CCCCCCCC/C(=C/C(=O)OCCCCCN(CCCO)CCCCCOC(=O)/C=C(\CCCC)CCCCCCCC)CCCC.
What is the InChIKey of 5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate?
The InChIKey is YXKMWLMGHFNZMD-QYGUTFKISA-N. The full InChI is InChI=1S/C43H81NO5/c1-5-9-13-15-17-21-30-40(28-11-7-3)38-42(46)48-36-25-19-23-32-44(34-27-35-45)33-24-20-26-37-49-43(47)39-41(29-12-8-4)31-22-18-16-14-10-6-2/h38-39,45H,5-37H2,1-4H3/b40-38+,41-39+.
What are the key properties of 5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate?
5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate has a molecular weight of 692.12 g/mol, XLogP of 11.83, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-3-butylundec-2-enoyl]oxypentyl-(3-hydroxypropyl)amino]pentyl (E)-3-butylundec-2-enoate is sourced from PubChem (CID 176810802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).