octyl 2-(ethoxycarbonylamino)pentanoate

C16H31NO4 — CID 91718833

IUPACoctyl 2-(ethoxycarbonylamino)pentanoate
SMILESCCCCCCCCOC(=O)C(CCC)NC(=O)OCC
InChIInChI=1S/C16H31NO4/c1-4-7-8-9-10-11-13-21-15(18)14(12-5-2)17-16(19)20-6-3/h14H,4-13H2,1-3H3,(H,17,19)
InChIKeyNZYSIAWANKCNSQ-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.80
Rot. Bonds12

About octyl 2-(ethoxycarbonylamino)pentanoate

octyl 2-(ethoxycarbonylamino)pentanoate (PubChem CID 91718833) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is octyl 2-(ethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameoctyl 2-(ethoxycarbonylamino)pentanoate
PubChem CID91718833
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nameoctyl 2-(ethoxycarbonylamino)pentanoate
SMILESCCCCCCCCOC(=O)C(CCC)NC(=O)OCC
InChIInChI=1S/C16H31NO4/c1-4-7-8-9-10-11-13-21-15(18)14(12-5-2)17-16(19)20-6-3/h14H,4-13H2,1-3H3,(H,17,19)
InChIKeyNZYSIAWANKCNSQ-UHFFFAOYSA-N
XLogP3.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of octyl 2-(ethoxycarbonylamino)pentanoate?
The IUPAC name of octyl 2-(ethoxycarbonylamino)pentanoate (CID 91718833) is octyl 2-(ethoxycarbonylamino)pentanoate.
What is the SMILES notation for octyl 2-(ethoxycarbonylamino)pentanoate?
The canonical SMILES for octyl 2-(ethoxycarbonylamino)pentanoate is CCCCCCCCOC(=O)C(CCC)NC(=O)OCC.
What is the InChIKey of octyl 2-(ethoxycarbonylamino)pentanoate?
The InChIKey is NZYSIAWANKCNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-4-7-8-9-10-11-13-21-15(18)14(12-5-2)17-16(19)20-6-3/h14H,4-13H2,1-3H3,(H,17,19).
What are the key properties of octyl 2-(ethoxycarbonylamino)pentanoate?
octyl 2-(ethoxycarbonylamino)pentanoate has a molecular weight of 301.43 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(ethoxycarbonylamino)pentanoate is sourced from PubChem (CID 91718833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).