[(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate

C36H67NO5 — CID 155278348

IUPAC[(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate
SMILESC/C=C\CCC(CC/C=C\CC)OC(=O)CCCCCCCN(CCO)CCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C36H67NO5/c1-4-7-10-12-16-24-33-41-35(39)27-21-17-23-30-37(31-32-38)29-22-15-13-14-20-28-36(40)42-34(25-18-9-6-3)26-19-11-8-5-2/h6,8-9,11,34,38H,4-5,7,10,12-33H2,1-3H3/b9-6-,11-8-
InChIKeyCIAFCURVYPIJTP-WALAJLDXSA-N
MW593.93 g/mol
LogP9.10
Rot. Bonds31

About [(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate

[(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate (PubChem CID 155278348) has the molecular formula C36H67NO5 and a molecular weight of 593.93 g/mol. Its IUPAC name is [(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate.

Molecular Properties

Compound Name[(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate
PubChem CID155278348
Molecular FormulaC36H67NO5
Molecular Weight593.93 g/mol
Exact Mass593.50
IUPAC Name[(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate
SMILESC/C=C\CCC(CC/C=C\CC)OC(=O)CCCCCCCN(CCO)CCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C36H67NO5/c1-4-7-10-12-16-24-33-41-35(39)27-21-17-23-30-37(31-32-38)29-22-15-13-14-20-28-36(40)42-34(25-18-9-6-3)26-19-11-8-5-2/h6,8-9,11,34,38H,4-5,7,10,12-33H2,1-3H3/b9-6-,11-8-
InChIKeyCIAFCURVYPIJTP-WALAJLDXSA-N
XLogP9.10
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.93
LogP ≤ 59.10
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 [(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

heptyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 166922904
nonyl 8-[[8-[(5Z,12Z)-heptadeca-5,12-dien-9-yl]oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 126717425
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697549
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
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
decyl 8-[2-hydroxyethyl-(8-octadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 166923378

Frequently Asked Questions

What is the IUPAC name of [(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate?
The IUPAC name of [(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate (CID 155278348) is [(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate.
What is the SMILES notation for [(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate?
The canonical SMILES for [(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate is C/C=C\CCC(CC/C=C\CC)OC(=O)CCCCCCCN(CCO)CCCCCC(=O)OCCCCCCCC.
What is the InChIKey of [(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate?
The InChIKey is CIAFCURVYPIJTP-WALAJLDXSA-N. The full InChI is InChI=1S/C36H67NO5/c1-4-7-10-12-16-24-33-41-35(39)27-21-17-23-30-37(31-32-38)29-22-15-13-14-20-28-36(40)42-34(25-18-9-6-3)26-19-11-8-5-2/h6,8-9,11,34,38H,4-5,7,10,12-33H2,1-3H3/b9-6-,11-8-.
What are the key properties of [(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate?
[(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate has a molecular weight of 593.93 g/mol, XLogP of 9.10, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,9Z)-dodeca-2,9-dien-6-yl] 8-[2-hydroxyethyl-(6-octoxy-6-oxohexyl)amino]octanoate is sourced from PubChem (CID 155278348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).