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

C20H37NO4 — CID 91693669

IUPAChexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC(CC)CCCC)C(=O)OCCCCCC
InChIInChI=1S/C20H37NO4/c1-5-9-11-12-15-24-19(22)18(13-7-3)21-20(23)25-16-17(8-4)14-10-6-2/h7,17-18H,3,5-6,8-16H2,1-2,4H3,(H,21,23)
InChIKeyFMKQOURDRHXBOQ-UHFFFAOYSA-N
MW355.52 g/mol
LogP5.00
Rot. Bonds15

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

hexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate (PubChem CID 91693669) has the molecular formula C20H37NO4 and a molecular weight of 355.52 g/mol. Its IUPAC name is hexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namehexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate
PubChem CID91693669
Molecular FormulaC20H37NO4
Molecular Weight355.52 g/mol
Exact Mass355.27
IUPAC Namehexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC(CC)CCCC)C(=O)OCCCCCC
InChIInChI=1S/C20H37NO4/c1-5-9-11-12-15-24-19(22)18(13-7-3)21-20(23)25-16-17(8-4)14-10-6-2/h7,17-18H,3,5-6,8-16H2,1-2,4H3,(H,21,23)
InChIKeyFMKQOURDRHXBOQ-UHFFFAOYSA-N
XLogP5.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 55.00
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 hexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate?
The IUPAC name of hexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate (CID 91693669) is hexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for hexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate?
The canonical SMILES for hexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCC(CC)CCCC)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate?
The InChIKey is FMKQOURDRHXBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO4/c1-5-9-11-12-15-24-19(22)18(13-7-3)21-20(23)25-16-17(8-4)14-10-6-2/h7,17-18H,3,5-6,8-16H2,1-2,4H3,(H,21,23).
What are the key properties of hexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate?
hexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate has a molecular weight of 355.52 g/mol, XLogP of 5.00, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(2-ethylhexoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91693669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).