dipropyl 2-butyliminopropanedioate

C13H23NO4 — CID 170230285

IUPACdipropyl 2-butyliminopropanedioate
SMILESCCCCN=C(C(=O)OCCC)C(=O)OCCC
InChIInChI=1S/C13H23NO4/c1-4-7-8-14-11(12(15)17-9-5-2)13(16)18-10-6-3/h4-10H2,1-3H3
InChIKeyZXVDDDGZNKNBJX-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.13
Rot. Bonds9

About dipropyl 2-butyliminopropanedioate

dipropyl 2-butyliminopropanedioate (PubChem CID 170230285) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is dipropyl 2-butyliminopropanedioate.

Molecular Properties

Compound Namedipropyl 2-butyliminopropanedioate
PubChem CID170230285
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namedipropyl 2-butyliminopropanedioate
SMILESCCCCN=C(C(=O)OCCC)C(=O)OCCC
InChIInChI=1S/C13H23NO4/c1-4-7-8-14-11(12(15)17-9-5-2)13(16)18-10-6-3/h4-10H2,1-3H3
InChIKeyZXVDDDGZNKNBJX-UHFFFAOYSA-N
XLogP2.13
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropyl 2-butyliminopropanedioate?
The IUPAC name of dipropyl 2-butyliminopropanedioate (CID 170230285) is dipropyl 2-butyliminopropanedioate.
What is the SMILES notation for dipropyl 2-butyliminopropanedioate?
The canonical SMILES for dipropyl 2-butyliminopropanedioate is CCCCN=C(C(=O)OCCC)C(=O)OCCC.
What is the InChIKey of dipropyl 2-butyliminopropanedioate?
The InChIKey is ZXVDDDGZNKNBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-7-8-14-11(12(15)17-9-5-2)13(16)18-10-6-3/h4-10H2,1-3H3.
What are the key properties of dipropyl 2-butyliminopropanedioate?
dipropyl 2-butyliminopropanedioate has a molecular weight of 257.33 g/mol, XLogP of 2.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-butyliminopropanedioate is sourced from PubChem (CID 170230285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).