2-ethylhexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate

C22H41NO4 — CID 91693186

IUPAC2-ethylhexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
InChIInChI=1S/C22H41NO4/c1-6-11-14-18(9-4)16-26-21(24)20(13-8-3)23-22(25)27-17-19(10-5)15-12-7-2/h8,18-20H,3,6-7,9-17H2,1-2,4-5H3,(H,23,25)
InChIKeyBRNMVQGNMCWOAX-UHFFFAOYSA-N
MW383.57 g/mol
LogP5.63
Rot. Bonds16

About 2-ethylhexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate

2-ethylhexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate (PubChem CID 91693186) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is 2-ethylhexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Name2-ethylhexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate
PubChem CID91693186
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Name2-ethylhexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
InChIInChI=1S/C22H41NO4/c1-6-11-14-18(9-4)16-26-21(24)20(13-8-3)23-22(25)27-17-19(10-5)15-12-7-2/h8,18-20H,3,6-7,9-17H2,1-2,4-5H3,(H,23,25)
InChIKeyBRNMVQGNMCWOAX-UHFFFAOYSA-N
XLogP5.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate?
The IUPAC name of 2-ethylhexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate (CID 91693186) is 2-ethylhexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for 2-ethylhexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate?
The canonical SMILES for 2-ethylhexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate?
The InChIKey is BRNMVQGNMCWOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO4/c1-6-11-14-18(9-4)16-26-21(24)20(13-8-3)23-22(25)27-17-19(10-5)15-12-7-2/h8,18-20H,3,6-7,9-17H2,1-2,4-5H3,(H,23,25).
What are the key properties of 2-ethylhexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate?
2-ethylhexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate has a molecular weight of 383.57 g/mol, XLogP of 5.63, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91693186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).