heptadecan-9-yl 8-[2-hydroxyethyl(methyl)amino]octanoate

C28H57NO3 — CID 129068198

IUPACheptadecan-9-yl 8-[2-hydroxyethyl(methyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(C)CCO
InChIInChI=1S/C28H57NO3/c1-4-6-8-10-13-17-21-27(22-18-14-11-9-7-5-2)32-28(31)23-19-15-12-16-20-24-29(3)25-26-30/h27,30H,4-26H2,1-3H3
InChIKeyCVAUNOLBYBVVIU-UHFFFAOYSA-N
MW455.77 g/mol
LogP7.66
Rot. Bonds25

About heptadecan-9-yl 8-[2-hydroxyethyl(methyl)amino]octanoate

heptadecan-9-yl 8-[2-hydroxyethyl(methyl)amino]octanoate (PubChem CID 129068198) has the molecular formula C28H57NO3 and a molecular weight of 455.77 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-hydroxyethyl(methyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-hydroxyethyl(methyl)amino]octanoate
PubChem CID129068198
Molecular FormulaC28H57NO3
Molecular Weight455.77 g/mol
Exact Mass455.43
IUPAC Nameheptadecan-9-yl 8-[2-hydroxyethyl(methyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(C)CCO
InChIInChI=1S/C28H57NO3/c1-4-6-8-10-13-17-21-27(22-18-14-11-9-7-5-2)32-28(31)23-19-15-12-16-20-24-29(3)25-26-30/h27,30H,4-26H2,1-3H3
InChIKeyCVAUNOLBYBVVIU-UHFFFAOYSA-N
XLogP7.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.77
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl(methyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl(methyl)amino]octanoate (CID 129068198) is heptadecan-9-yl 8-[2-hydroxyethyl(methyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-hydroxyethyl(methyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-hydroxyethyl(methyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(C)CCO.
What is the InChIKey of heptadecan-9-yl 8-[2-hydroxyethyl(methyl)amino]octanoate?
The InChIKey is CVAUNOLBYBVVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO3/c1-4-6-8-10-13-17-21-27(22-18-14-11-9-7-5-2)32-28(31)23-19-15-12-16-20-24-29(3)25-26-30/h27,30H,4-26H2,1-3H3.
What are the key properties of heptadecan-9-yl 8-[2-hydroxyethyl(methyl)amino]octanoate?
heptadecan-9-yl 8-[2-hydroxyethyl(methyl)amino]octanoate has a molecular weight of 455.77 g/mol, XLogP of 7.66, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-hydroxyethyl(methyl)amino]octanoate is sourced from PubChem (CID 129068198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).