heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate

C40H76N2O4 — CID 155720091

IUPACheptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate
SMILESC=CCCCCCC(CCCCCC)OC(O)CCCCCCCN(CCC#N)CCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C40H76N2O4/c1-4-7-10-15-22-30-38(29-21-12-9-6-3)46-40(44)32-24-17-14-19-26-35-42(36-28-33-41)34-25-18-13-16-23-31-39(43)45-37-27-20-11-8-5-2/h4,38,40,44H,1,5-32,34-37H2,2-3H3
InChIKeySXSZJGSODQONHS-UHFFFAOYSA-N
MW649.06 g/mol
LogP11.21
Rot. Bonds37

About heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate

heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate (PubChem CID 155720091) has the molecular formula C40H76N2O4 and a molecular weight of 649.06 g/mol. Its IUPAC name is heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate.

Molecular Properties

Compound Nameheptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate
PubChem CID155720091
Molecular FormulaC40H76N2O4
Molecular Weight649.06 g/mol
Exact Mass648.58
IUPAC Nameheptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate
SMILESC=CCCCCCC(CCCCCC)OC(O)CCCCCCCN(CCC#N)CCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C40H76N2O4/c1-4-7-10-15-22-30-38(29-21-12-9-6-3)46-40(44)32-24-17-14-19-26-35-42(36-28-33-41)34-25-18-13-16-23-31-39(43)45-37-27-20-11-8-5-2/h4,38,40,44H,1,5-32,34-37H2,2-3H3
InChIKeySXSZJGSODQONHS-UHFFFAOYSA-N
XLogP11.21
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.06
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate with MolForge

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Related Compounds

nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate
CID 134560984
nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate
CID 138492393
nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate
CID 142497734
9-ethenoxyheptadecane;undecyl 6-[octyl(propyl)amino]hexanoate
CID 162366509
nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate
CID 139376650
ethane;hexyl dec-9-enoate
CID 142461660
nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
CID 156561381
hexyl oct-7-enoate
CID 91748282
hept-6-enyl nonanoate
CID 146588194
heptyl hept-6-enoate
CID 129220829
hex-5-enyl decanoate
CID 166881880
hept-6-enyl hexacosanoate
CID 102118795

Frequently Asked Questions

What is the IUPAC name of heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate?
The IUPAC name of heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate (CID 155720091) is heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate.
What is the SMILES notation for heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate?
The canonical SMILES for heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate is C=CCCCCCC(CCCCCC)OC(O)CCCCCCCN(CCC#N)CCCCCCCC(=O)OCCCCCCC.
What is the InChIKey of heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate?
The InChIKey is SXSZJGSODQONHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76N2O4/c1-4-7-10-15-22-30-38(29-21-12-9-6-3)46-40(44)32-24-17-14-19-26-35-42(36-28-33-41)34-25-18-13-16-23-31-39(43)45-37-27-20-11-8-5-2/h4,38,40,44H,1,5-32,34-37H2,2-3H3.
What are the key properties of heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate?
heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate has a molecular weight of 649.06 g/mol, XLogP of 11.21, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate is sourced from PubChem (CID 155720091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).