2-(hexoxycarbonylamino)ethyl 2-methylpentanoate

C15H29NO4 — CID 145312831

IUPAC2-(hexoxycarbonylamino)ethyl 2-methylpentanoate
SMILESCCCCCCOC(=O)NCCOC(=O)C(C)CCC
InChIInChI=1S/C15H29NO4/c1-4-6-7-8-11-20-15(18)16-10-12-19-14(17)13(3)9-5-2/h13H,4-12H2,1-3H3,(H,16,18)
InChIKeyFWDVYNSYDSVQEL-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.27
Rot. Bonds11

About 2-(hexoxycarbonylamino)ethyl 2-methylpentanoate

2-(hexoxycarbonylamino)ethyl 2-methylpentanoate (PubChem CID 145312831) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-(hexoxycarbonylamino)ethyl 2-methylpentanoate.

Molecular Properties

Compound Name2-(hexoxycarbonylamino)ethyl 2-methylpentanoate
PubChem CID145312831
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Name2-(hexoxycarbonylamino)ethyl 2-methylpentanoate
SMILESCCCCCCOC(=O)NCCOC(=O)C(C)CCC
InChIInChI=1S/C15H29NO4/c1-4-6-7-8-11-20-15(18)16-10-12-19-14(17)13(3)9-5-2/h13H,4-12H2,1-3H3,(H,16,18)
InChIKeyFWDVYNSYDSVQEL-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

butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 59445745
hexyl 2-methyldodecanoate
CID 174392697
undecyl N-octylcarbamate
CID 168918698
dodecyl 2-methyltetradecanoate
CID 88541423
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
octadecyl N-propylcarbamate
CID 175015942
hexyl N-tetradecylcarbamate
CID 91739120
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
azane;octyl N-octylcarbamate
CID 175531380
[5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate
CID 58283700
butyl 2-methyloctanoate
CID 54180722

Frequently Asked Questions

What is the IUPAC name of 2-(hexoxycarbonylamino)ethyl 2-methylpentanoate?
The IUPAC name of 2-(hexoxycarbonylamino)ethyl 2-methylpentanoate (CID 145312831) is 2-(hexoxycarbonylamino)ethyl 2-methylpentanoate.
What is the SMILES notation for 2-(hexoxycarbonylamino)ethyl 2-methylpentanoate?
The canonical SMILES for 2-(hexoxycarbonylamino)ethyl 2-methylpentanoate is CCCCCCOC(=O)NCCOC(=O)C(C)CCC.
What is the InChIKey of 2-(hexoxycarbonylamino)ethyl 2-methylpentanoate?
The InChIKey is FWDVYNSYDSVQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-4-6-7-8-11-20-15(18)16-10-12-19-14(17)13(3)9-5-2/h13H,4-12H2,1-3H3,(H,16,18).
What are the key properties of 2-(hexoxycarbonylamino)ethyl 2-methylpentanoate?
2-(hexoxycarbonylamino)ethyl 2-methylpentanoate 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-(hexoxycarbonylamino)ethyl 2-methylpentanoate is sourced from PubChem (CID 145312831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).