heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate

C40H79NO5 — CID 155278365

IUPACheptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCO)CCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C40H79NO5/c1-4-7-10-13-16-22-29-38(30-23-17-14-11-8-5-2)46-40(44)32-25-21-27-34-41(35-36-42)33-26-19-15-18-24-31-39(43)45-37-28-20-12-9-6-3/h38,42H,4-37H2,1-3H3
InChIKeyOBICQCJSBKRQKD-UHFFFAOYSA-N
MW654.07 g/mol
LogP11.11
Rot. Bonds37

About heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate

heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate (PubChem CID 155278365) has the molecular formula C40H79NO5 and a molecular weight of 654.07 g/mol. Its IUPAC name is heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Nameheptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
PubChem CID155278365
Molecular FormulaC40H79NO5
Molecular Weight654.07 g/mol
Exact Mass653.60
IUPAC Nameheptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCO)CCCCCCCC(=O)OCCCCCCC
InChIInChI=1S/C40H79NO5/c1-4-7-10-13-16-22-29-38(30-23-17-14-11-8-5-2)46-40(44)32-25-21-27-34-41(35-36-42)33-26-19-15-18-24-31-39(43)45-37-28-20-12-9-6-3/h38,42H,4-37H2,1-3H3
InChIKeyOBICQCJSBKRQKD-UHFFFAOYSA-N
XLogP11.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.07
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

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 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
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
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
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904
nonyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 126717402
pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
CID 171836806
4-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl] 1-O-undecyl butanedioate
CID 167427672

Frequently Asked Questions

What is the IUPAC name of heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate (CID 155278365) is heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCN(CCO)CCCCCCCC(=O)OCCCCCCC.
What is the InChIKey of heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate?
The InChIKey is OBICQCJSBKRQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO5/c1-4-7-10-13-16-22-29-38(30-23-17-14-11-8-5-2)46-40(44)32-25-21-27-34-41(35-36-42)33-26-19-15-18-24-31-39(43)45-37-28-20-12-9-6-3/h38,42H,4-37H2,1-3H3.
What are the key properties of heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate?
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate has a molecular weight of 654.07 g/mol, XLogP of 11.11, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 155278365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).