3-(aminomethyl)pentan-3-yl decanoate

C16H33NO2 — CID 87591371

IUPAC3-(aminomethyl)pentan-3-yl decanoate
SMILESCCCCCCCCCC(=O)OC(CC)(CC)CN
InChIInChI=1S/C16H33NO2/c1-4-7-8-9-10-11-12-13-15(18)19-16(5-2,6-3)14-17/h4-14,17H2,1-3H3
InChIKeySOOOYLUHFRCVTK-UHFFFAOYSA-N
MW271.44 g/mol
LogP4.19
Rot. Bonds12

About 3-(aminomethyl)pentan-3-yl decanoate

3-(aminomethyl)pentan-3-yl decanoate (PubChem CID 87591371) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is 3-(aminomethyl)pentan-3-yl decanoate.

Molecular Properties

Compound Name3-(aminomethyl)pentan-3-yl decanoate
PubChem CID87591371
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Name3-(aminomethyl)pentan-3-yl decanoate
SMILESCCCCCCCCCC(=O)OC(CC)(CC)CN
InChIInChI=1S/C16H33NO2/c1-4-7-8-9-10-11-12-13-15(18)19-16(5-2,6-3)14-17/h4-14,17H2,1-3H3
InChIKeySOOOYLUHFRCVTK-UHFFFAOYSA-N
XLogP4.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyloctan-3-yl hexadecanoate
CID 141194185
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252
[2-decanoyloxy-2-(decanoyloxymethyl)hexyl] decanoate
CID 11342502
1,1-diaminoethyl octadecanoate
CID 18692830
tert-butyl octacosanoate
CID 174872722
(6-ethyl-22-methyltricosan-6-yl) dodecanoate
CID 87847319
3-ethyloctan-3-yl butanoate
CID 154020166
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
3-aminohexan-3-yl octanoate
CID 175053383

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)pentan-3-yl decanoate?
The IUPAC name of 3-(aminomethyl)pentan-3-yl decanoate (CID 87591371) is 3-(aminomethyl)pentan-3-yl decanoate.
What is the SMILES notation for 3-(aminomethyl)pentan-3-yl decanoate?
The canonical SMILES for 3-(aminomethyl)pentan-3-yl decanoate is CCCCCCCCCC(=O)OC(CC)(CC)CN.
What is the InChIKey of 3-(aminomethyl)pentan-3-yl decanoate?
The InChIKey is SOOOYLUHFRCVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2/c1-4-7-8-9-10-11-12-13-15(18)19-16(5-2,6-3)14-17/h4-14,17H2,1-3H3.
What are the key properties of 3-(aminomethyl)pentan-3-yl decanoate?
3-(aminomethyl)pentan-3-yl decanoate has a molecular weight of 271.44 g/mol, XLogP of 4.19, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)pentan-3-yl decanoate is sourced from PubChem (CID 87591371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).