pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate

C37H73NO5 — CID 171836806

IUPACpentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCN(CCO)CCCCCCCCC(=O)OCCCCC
InChIInChI=1S/C37H73NO5/c1-4-7-10-12-16-20-26-35(27-21-17-13-11-8-5-2)43-37(41)29-25-31-38(32-33-39)30-23-19-15-14-18-22-28-36(40)42-34-24-9-6-3/h35,39H,4-34H2,1-3H3
InChIKeyONXBKTZWGKQJET-UHFFFAOYSA-N
MW611.99 g/mol
LogP9.94
Rot. Bonds34

About pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate

pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate (PubChem CID 171836806) has the molecular formula C37H73NO5 and a molecular weight of 611.99 g/mol. Its IUPAC name is pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate.

Molecular Properties

Compound Namepentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
PubChem CID171836806
Molecular FormulaC37H73NO5
Molecular Weight611.99 g/mol
Exact Mass611.55
IUPAC Namepentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCN(CCO)CCCCCCCCC(=O)OCCCCC
InChIInChI=1S/C37H73NO5/c1-4-7-10-12-16-20-26-35(27-21-17-13-11-8-5-2)43-37(41)29-25-31-38(32-33-39)30-23-19-15-14-18-22-28-36(40)42-34-24-9-6-3/h35,39H,4-34H2,1-3H3
InChIKeyONXBKTZWGKQJET-UHFFFAOYSA-N
XLogP9.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.99
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate 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
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
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
nonyl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 167362028

Frequently Asked Questions

What is the IUPAC name of pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate?
The IUPAC name of pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate (CID 171836806) is pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate.
What is the SMILES notation for pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate?
The canonical SMILES for pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCN(CCO)CCCCCCCCC(=O)OCCCCC.
What is the InChIKey of pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate?
The InChIKey is ONXBKTZWGKQJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73NO5/c1-4-7-10-12-16-20-26-35(27-21-17-13-11-8-5-2)43-37(41)29-25-31-38(32-33-39)30-23-19-15-14-18-22-28-36(40)42-34-24-9-6-3/h35,39H,4-34H2,1-3H3.
What are the key properties of pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate?
pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate has a molecular weight of 611.99 g/mol, XLogP of 9.94, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 9-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]nonanoate is sourced from PubChem (CID 171836806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).