heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

C42H79NO5 — CID 166922904

IUPACheptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCC/C=C\CCC(CC/C=C\CCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C42H79NO5/c1-4-7-10-13-17-24-31-40(32-25-18-14-11-8-5-2)48-42(46)34-27-20-16-22-29-36-43(37-38-44)35-28-21-15-19-26-33-41(45)47-39-30-23-12-9-6-3/h13-14,17-18,40,44H,4-12,15-16,19-39H2,1-3H3/b17-13-,18-14-
InChIKeyLBKKXOWDWRVNHW-JTFWXBGUSA-N
MW678.10 g/mol
LogP11.44
Rot. Bonds37

About heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate

heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (PubChem CID 166922904) has the molecular formula C42H79NO5 and a molecular weight of 678.10 g/mol. Its IUPAC name is heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Nameheptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
PubChem CID166922904
Molecular FormulaC42H79NO5
Molecular Weight678.10 g/mol
Exact Mass677.60
IUPAC Nameheptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
SMILESCCCC/C=C\CCC(CC/C=C\CCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C42H79NO5/c1-4-7-10-13-17-24-31-40(32-25-18-14-11-8-5-2)48-42(46)34-27-20-16-22-29-36-43(37-38-44)35-28-21-15-19-26-33-41(45)47-39-30-23-12-9-6-3/h13-14,17-18,40,44H,4-12,15-16,19-39H2,1-3H3/b17-13-,18-14-
InChIKeyLBKKXOWDWRVNHW-JTFWXBGUSA-N
XLogP11.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.10
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 126717425
[(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate
CID 155278348
heptadecan-9-yl 8-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]octanoate;7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 162144335
nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697549
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428

Frequently Asked Questions

What is the IUPAC name of heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate (CID 166922904) is heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is CCCC/C=C\CCC(CC/C=C\CCCC)OC(=O)CCCCCCCN(CCO)CCCCCCCC(=O)OCCCCCCC.
What is the InChIKey of heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
The InChIKey is LBKKXOWDWRVNHW-JTFWXBGUSA-N. The full InChI is InChI=1S/C42H79NO5/c1-4-7-10-13-17-24-31-40(32-25-18-14-11-8-5-2)48-42(46)34-27-20-16-22-29-36-43(37-38-44)35-28-21-15-19-26-33-41(45)47-39-30-23-12-9-6-3/h13-14,17-18,40,44H,4-12,15-16,19-39H2,1-3H3/b17-13-,18-14-.
What are the key properties of heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate?
heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate has a molecular weight of 678.10 g/mol, XLogP of 11.44, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 166922904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).