octyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate

C18H29NO4 — CID 91692365

IUPACoctyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC#CC)C(=O)OCCCCCCCC
InChIInChI=1S/C18H29NO4/c1-4-7-9-10-11-12-15-22-17(20)16(13-6-3)19-18(21)23-14-8-5-2/h6,16H,3-4,7,9-15H2,1-2H3,(H,19,21)
InChIKeySNCLXLDSZSQDGP-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.58
Rot. Bonds12

About octyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate

octyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate (PubChem CID 91692365) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is octyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Nameoctyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
PubChem CID91692365
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nameoctyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate
SMILESC=CCC(NC(=O)OCC#CC)C(=O)OCCCCCCCC
InChIInChI=1S/C18H29NO4/c1-4-7-9-10-11-12-15-22-17(20)16(13-6-3)19-18(21)23-14-8-5-2/h6,16H,3-4,7,9-15H2,1-2H3,(H,19,21)
InChIKeySNCLXLDSZSQDGP-UHFFFAOYSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.58
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The IUPAC name of octyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate (CID 91692365) is octyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for octyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The canonical SMILES for octyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate is C=CCC(NC(=O)OCC#CC)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
The InChIKey is SNCLXLDSZSQDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-4-7-9-10-11-12-15-22-17(20)16(13-6-3)19-18(21)23-14-8-5-2/h6,16H,3-4,7,9-15H2,1-2H3,(H,19,21).
What are the key properties of octyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate?
octyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate has a molecular weight of 323.43 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(but-2-ynoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 91692365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).