heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate

C34H67NO4 — CID 170790480

IUPACheptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCN(CCCCO)CCCCCC=O
InChIInChI=1S/C34H67NO4/c1-3-5-7-9-11-17-25-33(26-18-12-10-8-6-4-2)39-34(38)27-19-13-14-20-28-35(30-22-24-32-37)29-21-15-16-23-31-36/h31,33,37H,3-30,32H2,1-2H3
InChIKeyHTKGLIXKVJYQLR-UHFFFAOYSA-N
MW553.91 g/mol
LogP9.18
Rot. Bonds32

About heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate

heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate (PubChem CID 170790480) has the molecular formula C34H67NO4 and a molecular weight of 553.91 g/mol. Its IUPAC name is heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
PubChem CID170790480
Molecular FormulaC34H67NO4
Molecular Weight553.91 g/mol
Exact Mass553.51
IUPAC Nameheptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCN(CCCCO)CCCCCC=O
InChIInChI=1S/C34H67NO4/c1-3-5-7-9-11-17-25-33(26-18-12-10-8-6-4-2)39-34(38)27-19-13-14-20-28-35(30-22-24-32-37)29-21-15-16-23-31-36/h31,33,37H,3-30,32H2,1-2H3
InChIKeyHTKGLIXKVJYQLR-UHFFFAOYSA-N
XLogP9.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.91
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate
CID 155720171
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
CID 177063063
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
decan-2-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 166923339
2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate?
The IUPAC name of heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate (CID 170790480) is heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate.
What is the SMILES notation for heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate?
The canonical SMILES for heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCN(CCCCO)CCCCCC=O.
What is the InChIKey of heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate?
The InChIKey is HTKGLIXKVJYQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO4/c1-3-5-7-9-11-17-25-33(26-18-12-10-8-6-4-2)39-34(38)27-19-13-14-20-28-35(30-22-24-32-37)29-21-15-16-23-31-36/h31,33,37H,3-30,32H2,1-2H3.
What are the key properties of heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate?
heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate has a molecular weight of 553.91 g/mol, XLogP of 9.18, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate is sourced from PubChem (CID 170790480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).