2-methylpropyl 6-(butoxycarbonylamino)hexanoate

C15H29NO4 — CID 91734843

IUPAC2-methylpropyl 6-(butoxycarbonylamino)hexanoate
SMILESCCCCOC(=O)NCCCCCC(=O)OCC(C)C
InChIInChI=1S/C15H29NO4/c1-4-5-11-19-15(18)16-10-8-6-7-9-14(17)20-12-13(2)3/h13H,4-12H2,1-3H3,(H,16,18)
InChIKeyBYXJYAJBOFEWCN-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.27
Rot. Bonds11

About 2-methylpropyl 6-(butoxycarbonylamino)hexanoate

2-methylpropyl 6-(butoxycarbonylamino)hexanoate (PubChem CID 91734843) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-methylpropyl 6-(butoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name2-methylpropyl 6-(butoxycarbonylamino)hexanoate
PubChem CID91734843
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name2-methylpropyl 6-(butoxycarbonylamino)hexanoate
SMILESCCCCOC(=O)NCCCCCC(=O)OCC(C)C
InChIInChI=1S/C15H29NO4/c1-4-5-11-19-15(18)16-10-8-6-7-9-14(17)20-12-13(2)3/h13H,4-12H2,1-3H3,(H,16,18)
InChIKeyBYXJYAJBOFEWCN-UHFFFAOYSA-N
XLogP3.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.27
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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Related Compounds

undecyl 6-(2-methylpropoxycarbonylamino)hexanoate
CID 91740915
undecyl 4-(2-methylpropoxycarbonylamino)butanoate
CID 91718537
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
2-methylpropyl 6-(methylamino)hexanoate
CID 135294168
2-methylpropyl N-[6-(2-methylpropoxycarbonylamino)hexyl]carbamate
CID 91749295
butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716734
butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 59445745
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
2-methylpropyl 4-(pentanoylamino)butanoate
CID 58096464

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-(butoxycarbonylamino)hexanoate?
The IUPAC name of 2-methylpropyl 6-(butoxycarbonylamino)hexanoate (CID 91734843) is 2-methylpropyl 6-(butoxycarbonylamino)hexanoate.
What is the SMILES notation for 2-methylpropyl 6-(butoxycarbonylamino)hexanoate?
The canonical SMILES for 2-methylpropyl 6-(butoxycarbonylamino)hexanoate is CCCCOC(=O)NCCCCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 6-(butoxycarbonylamino)hexanoate?
The InChIKey is BYXJYAJBOFEWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-4-5-11-19-15(18)16-10-8-6-7-9-14(17)20-12-13(2)3/h13H,4-12H2,1-3H3,(H,16,18).
What are the key properties of 2-methylpropyl 6-(butoxycarbonylamino)hexanoate?
2-methylpropyl 6-(butoxycarbonylamino)hexanoate has a molecular weight of 287.40 g/mol, XLogP of 3.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-(butoxycarbonylamino)hexanoate is sourced from PubChem (CID 91734843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).