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

C19H35NO4 — CID 91693104

IUPACpentyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC(CC)CCCC)C(=O)OCCCCC
InChIInChI=1S/C19H35NO4/c1-5-9-11-14-23-18(21)17(12-7-3)20-19(22)24-15-16(8-4)13-10-6-2/h7,16-17H,3,5-6,8-15H2,1-2,4H3,(H,20,22)
InChIKeyXIHDCTKUTUVAAZ-UHFFFAOYSA-N
MW341.49 g/mol
LogP4.61
Rot. Bonds14

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

pentyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate (PubChem CID 91693104) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is pentyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namepentyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate
PubChem CID91693104
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Namepentyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC(CC)CCCC)C(=O)OCCCCC
InChIInChI=1S/C19H35NO4/c1-5-9-11-14-23-18(21)17(12-7-3)20-19(22)24-15-16(8-4)13-10-6-2/h7,16-17H,3,5-6,8-15H2,1-2,4H3,(H,20,22)
InChIKeyXIHDCTKUTUVAAZ-UHFFFAOYSA-N
XLogP4.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate?
The IUPAC name of pentyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate (CID 91693104) is pentyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for pentyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate?
The canonical SMILES for pentyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCC(CC)CCCC)C(=O)OCCCCC.
What is the InChIKey of pentyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate?
The InChIKey is XIHDCTKUTUVAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO4/c1-5-9-11-14-23-18(21)17(12-7-3)20-19(22)24-15-16(8-4)13-10-6-2/h7,16-17H,3,5-6,8-15H2,1-2,4H3,(H,20,22).
What are the key properties of pentyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate?
pentyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate has a molecular weight of 341.49 g/mol, XLogP of 4.61, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91693104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).