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

C15H27NO4 — CID 91693589

IUPACpentyl 2-(2-methylpropoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC(C)C)C(=O)OCCCCC
InChIInChI=1S/C15H27NO4/c1-5-7-8-10-19-14(17)13(9-6-2)16-15(18)20-11-12(3)4/h6,12-13H,2,5,7-11H2,1,3-4H3,(H,16,18)
InChIKeyVLNQDRIHWCLQSM-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.05
Rot. Bonds10

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

pentyl 2-(2-methylpropoxycarbonylamino)pent-4-enoate (PubChem CID 91693589) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is pentyl 2-(2-methylpropoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namepentyl 2-(2-methylpropoxycarbonylamino)pent-4-enoate
PubChem CID91693589
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Namepentyl 2-(2-methylpropoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC(C)C)C(=O)OCCCCC
InChIInChI=1S/C15H27NO4/c1-5-7-8-10-19-14(17)13(9-6-2)16-15(18)20-11-12(3)4/h6,12-13H,2,5,7-11H2,1,3-4H3,(H,16,18)
InChIKeyVLNQDRIHWCLQSM-UHFFFAOYSA-N
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.05
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-methylpropoxycarbonylamino)pent-4-enoate?
The IUPAC name of pentyl 2-(2-methylpropoxycarbonylamino)pent-4-enoate (CID 91693589) is pentyl 2-(2-methylpropoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for pentyl 2-(2-methylpropoxycarbonylamino)pent-4-enoate?
The canonical SMILES for pentyl 2-(2-methylpropoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCC(C)C)C(=O)OCCCCC.
What is the InChIKey of pentyl 2-(2-methylpropoxycarbonylamino)pent-4-enoate?
The InChIKey is VLNQDRIHWCLQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-5-7-8-10-19-14(17)13(9-6-2)16-15(18)20-11-12(3)4/h6,12-13H,2,5,7-11H2,1,3-4H3,(H,16,18).
What are the key properties of pentyl 2-(2-methylpropoxycarbonylamino)pent-4-enoate?
pentyl 2-(2-methylpropoxycarbonylamino)pent-4-enoate has a molecular weight of 285.38 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(2-methylpropoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91693589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).