2-(butylcarbamoylamino)ethyl 6-hydroxyhexanoate

C13H26N2O4 — CID 59135543

IUPAC2-(butylcarbamoylamino)ethyl 6-hydroxyhexanoate
SMILESCCCCNC(=O)NCCOC(=O)CCCCCO
InChIInChI=1S/C13H26N2O4/c1-2-3-8-14-13(18)15-9-11-19-12(17)7-5-4-6-10-16/h16H,2-11H2,1H3,(H2,14,15,18)
InChIKeyABPBTCSDEPFZNG-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.18
Rot. Bonds11

About 2-(butylcarbamoylamino)ethyl 6-hydroxyhexanoate

2-(butylcarbamoylamino)ethyl 6-hydroxyhexanoate (PubChem CID 59135543) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(butylcarbamoylamino)ethyl 6-hydroxyhexanoate.

Molecular Properties

Compound Name2-(butylcarbamoylamino)ethyl 6-hydroxyhexanoate
PubChem CID59135543
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name2-(butylcarbamoylamino)ethyl 6-hydroxyhexanoate
SMILESCCCCNC(=O)NCCOC(=O)CCCCCO
InChIInChI=1S/C13H26N2O4/c1-2-3-8-14-13(18)15-9-11-19-12(17)7-5-4-6-10-16/h16H,2-11H2,1H3,(H2,14,15,18)
InChIKeyABPBTCSDEPFZNG-UHFFFAOYSA-N
XLogP1.18
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.18
H-Bond Donors ≤ 53
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 2-(butylcarbamoylamino)ethyl 6-hydroxyhexanoate?
The IUPAC name of 2-(butylcarbamoylamino)ethyl 6-hydroxyhexanoate (CID 59135543) is 2-(butylcarbamoylamino)ethyl 6-hydroxyhexanoate.
What is the SMILES notation for 2-(butylcarbamoylamino)ethyl 6-hydroxyhexanoate?
The canonical SMILES for 2-(butylcarbamoylamino)ethyl 6-hydroxyhexanoate is CCCCNC(=O)NCCOC(=O)CCCCCO.
What is the InChIKey of 2-(butylcarbamoylamino)ethyl 6-hydroxyhexanoate?
The InChIKey is ABPBTCSDEPFZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-2-3-8-14-13(18)15-9-11-19-12(17)7-5-4-6-10-16/h16H,2-11H2,1H3,(H2,14,15,18).
What are the key properties of 2-(butylcarbamoylamino)ethyl 6-hydroxyhexanoate?
2-(butylcarbamoylamino)ethyl 6-hydroxyhexanoate has a molecular weight of 274.36 g/mol, XLogP of 1.18, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamoylamino)ethyl 6-hydroxyhexanoate is sourced from PubChem (CID 59135543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).