dipropan-2-yl 2-butyliminopropanedioate

C13H23NO4 — CID 135382366

IUPACdipropan-2-yl 2-butyliminopropanedioate
SMILESCCCCN=C(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C13H23NO4/c1-6-7-8-14-11(12(15)17-9(2)3)13(16)18-10(4)5/h9-10H,6-8H2,1-5H3
InChIKeyORBXMUOVQFKYTE-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.13
Rot. Bonds7

About dipropan-2-yl 2-butyliminopropanedioate

dipropan-2-yl 2-butyliminopropanedioate (PubChem CID 135382366) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is dipropan-2-yl 2-butyliminopropanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-butyliminopropanedioate
PubChem CID135382366
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namedipropan-2-yl 2-butyliminopropanedioate
SMILESCCCCN=C(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C13H23NO4/c1-6-7-8-14-11(12(15)17-9(2)3)13(16)18-10(4)5/h9-10H,6-8H2,1-5H3
InChIKeyORBXMUOVQFKYTE-UHFFFAOYSA-N
XLogP2.13
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
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 dipropan-2-yl 2-butyliminopropanedioate?
The IUPAC name of dipropan-2-yl 2-butyliminopropanedioate (CID 135382366) is dipropan-2-yl 2-butyliminopropanedioate.
What is the SMILES notation for dipropan-2-yl 2-butyliminopropanedioate?
The canonical SMILES for dipropan-2-yl 2-butyliminopropanedioate is CCCCN=C(C(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-butyliminopropanedioate?
The InChIKey is ORBXMUOVQFKYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-7-8-14-11(12(15)17-9(2)3)13(16)18-10(4)5/h9-10H,6-8H2,1-5H3.
What are the key properties of dipropan-2-yl 2-butyliminopropanedioate?
dipropan-2-yl 2-butyliminopropanedioate has a molecular weight of 257.33 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-butyliminopropanedioate is sourced from PubChem (CID 135382366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).