hexadecyl 2-(ethoxycarbonylamino)pentanoate

C24H47NO4 — CID 91718827

IUPAChexadecyl 2-(ethoxycarbonylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCC)NC(=O)OCC
InChIInChI=1S/C24H47NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-23(26)22(20-5-2)25-24(27)28-6-3/h22H,4-21H2,1-3H3,(H,25,27)
InChIKeyRDUVCBXLXBYIMA-UHFFFAOYSA-N
MW413.64 g/mol
LogP6.93
Rot. Bonds20

About hexadecyl 2-(ethoxycarbonylamino)pentanoate

hexadecyl 2-(ethoxycarbonylamino)pentanoate (PubChem CID 91718827) has the molecular formula C24H47NO4 and a molecular weight of 413.64 g/mol. Its IUPAC name is hexadecyl 2-(ethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namehexadecyl 2-(ethoxycarbonylamino)pentanoate
PubChem CID91718827
Molecular FormulaC24H47NO4
Molecular Weight413.64 g/mol
Exact Mass413.35
IUPAC Namehexadecyl 2-(ethoxycarbonylamino)pentanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCC)NC(=O)OCC
InChIInChI=1S/C24H47NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-23(26)22(20-5-2)25-24(27)28-6-3/h22H,4-21H2,1-3H3,(H,25,27)
InChIKeyRDUVCBXLXBYIMA-UHFFFAOYSA-N
XLogP6.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.64
LogP ≤ 56.93
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 hexadecyl 2-(ethoxycarbonylamino)pentanoate?
The IUPAC name of hexadecyl 2-(ethoxycarbonylamino)pentanoate (CID 91718827) is hexadecyl 2-(ethoxycarbonylamino)pentanoate.
What is the SMILES notation for hexadecyl 2-(ethoxycarbonylamino)pentanoate?
The canonical SMILES for hexadecyl 2-(ethoxycarbonylamino)pentanoate is CCCCCCCCCCCCCCCCOC(=O)C(CCC)NC(=O)OCC.
What is the InChIKey of hexadecyl 2-(ethoxycarbonylamino)pentanoate?
The InChIKey is RDUVCBXLXBYIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-23(26)22(20-5-2)25-24(27)28-6-3/h22H,4-21H2,1-3H3,(H,25,27).
What are the key properties of hexadecyl 2-(ethoxycarbonylamino)pentanoate?
hexadecyl 2-(ethoxycarbonylamino)pentanoate has a molecular weight of 413.64 g/mol, XLogP of 6.93, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-(ethoxycarbonylamino)pentanoate is sourced from PubChem (CID 91718827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).