undecyl 4-(2-methylpropoxycarbonylamino)butanoate

C20H39NO4 — CID 91718537

IUPACundecyl 4-(2-methylpropoxycarbonylamino)butanoate
SMILESCCCCCCCCCCCOC(=O)CCCNC(=O)OCC(C)C
InChIInChI=1S/C20H39NO4/c1-4-5-6-7-8-9-10-11-12-16-24-19(22)14-13-15-21-20(23)25-17-18(2)3/h18H,4-17H2,1-3H3,(H,21,23)
InChIKeyZFQHERUDHUPAOH-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.22
Rot. Bonds16

About undecyl 4-(2-methylpropoxycarbonylamino)butanoate

undecyl 4-(2-methylpropoxycarbonylamino)butanoate (PubChem CID 91718537) has the molecular formula C20H39NO4 and a molecular weight of 357.54 g/mol. Its IUPAC name is undecyl 4-(2-methylpropoxycarbonylamino)butanoate.

Molecular Properties

Compound Nameundecyl 4-(2-methylpropoxycarbonylamino)butanoate
PubChem CID91718537
Molecular FormulaC20H39NO4
Molecular Weight357.54 g/mol
Exact Mass357.29
IUPAC Nameundecyl 4-(2-methylpropoxycarbonylamino)butanoate
SMILESCCCCCCCCCCCOC(=O)CCCNC(=O)OCC(C)C
InChIInChI=1S/C20H39NO4/c1-4-5-6-7-8-9-10-11-12-16-24-19(22)14-13-15-21-20(23)25-17-18(2)3/h18H,4-17H2,1-3H3,(H,21,23)
InChIKeyZFQHERUDHUPAOH-UHFFFAOYSA-N
XLogP5.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.22
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
2-methylpropyl 6-(butoxycarbonylamino)hexanoate
CID 91734843
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
1-O-hexyl 4-O-(2-methylpropyl) butanedioate
CID 91701616
4-O-(2-methylpropyl) 1-O-octyl butanedioate
CID 91701618
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617
pentyl 6-(methoxycarbonylamino)hexanoate
CID 91699204
decyl 6-(methoxycarbonylamino)hexanoate
CID 91726021
2-methylpropyl N-[6-(2-methylpropoxycarbonylamino)hexyl]carbamate
CID 91749295
butyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6422793
hexyl 4-(propan-2-ylamino)butanoate
CID 61301912
2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate
CID 88516259

Frequently Asked Questions

What is the IUPAC name of undecyl 4-(2-methylpropoxycarbonylamino)butanoate?
The IUPAC name of undecyl 4-(2-methylpropoxycarbonylamino)butanoate (CID 91718537) is undecyl 4-(2-methylpropoxycarbonylamino)butanoate.
What is the SMILES notation for undecyl 4-(2-methylpropoxycarbonylamino)butanoate?
The canonical SMILES for undecyl 4-(2-methylpropoxycarbonylamino)butanoate is CCCCCCCCCCCOC(=O)CCCNC(=O)OCC(C)C.
What is the InChIKey of undecyl 4-(2-methylpropoxycarbonylamino)butanoate?
The InChIKey is ZFQHERUDHUPAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO4/c1-4-5-6-7-8-9-10-11-12-16-24-19(22)14-13-15-21-20(23)25-17-18(2)3/h18H,4-17H2,1-3H3,(H,21,23).
What are the key properties of undecyl 4-(2-methylpropoxycarbonylamino)butanoate?
undecyl 4-(2-methylpropoxycarbonylamino)butanoate has a molecular weight of 357.54 g/mol, XLogP of 5.22, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 4-(2-methylpropoxycarbonylamino)butanoate is sourced from PubChem (CID 91718537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).