heptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate

C28H57NO4 — CID 171564471

IUPACheptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(C)N(O)CCCO
InChIInChI=1S/C28H57NO4/c1-4-6-8-10-12-16-21-27(22-17-13-11-9-7-5-2)33-28(31)23-18-14-15-20-26(3)29(32)24-19-25-30/h26-27,30,32H,4-25H2,1-3H3
InChIKeyIABDSOAVZGBHEP-UHFFFAOYSA-N
MW471.77 g/mol
LogP7.81
Rot. Bonds25

About heptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate

heptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate (PubChem CID 171564471) has the molecular formula C28H57NO4 and a molecular weight of 471.77 g/mol. Its IUPAC name is heptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate
PubChem CID171564471
Molecular FormulaC28H57NO4
Molecular Weight471.77 g/mol
Exact Mass471.43
IUPAC Nameheptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(C)N(O)CCCO
InChIInChI=1S/C28H57NO4/c1-4-6-8-10-12-16-21-27(22-17-13-11-9-7-5-2)33-28(31)23-18-14-15-20-26(3)29(32)24-19-25-30/h26-27,30,32H,4-25H2,1-3H3
InChIKeyIABDSOAVZGBHEP-UHFFFAOYSA-N
XLogP7.81
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.77
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate (CID 171564471) is heptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(C)N(O)CCCO.
What is the InChIKey of heptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate?
The InChIKey is IABDSOAVZGBHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO4/c1-4-6-8-10-12-16-21-27(22-17-13-11-9-7-5-2)33-28(31)23-18-14-15-20-26(3)29(32)24-19-25-30/h26-27,30,32H,4-25H2,1-3H3.
What are the key properties of heptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate?
heptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate has a molecular weight of 471.77 g/mol, XLogP of 7.81, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 7-[hydroxy(3-hydroxypropyl)amino]octanoate is sourced from PubChem (CID 171564471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).