propyl 2-propyliminopropanoate

C9H17NO2 — CID 91162033

IUPACpropyl 2-propyliminopropanoate
SMILESCCC/N=C(\C)C(=O)OCCC
InChIInChI=1S/C9H17NO2/c1-4-6-10-8(3)9(11)12-7-5-2/h4-7H2,1-3H3/b10-8+
InChIKeySYLKMQMJXBVSBT-CSKARUKUSA-N
MW171.24 g/mol
LogP1.81
Rot. Bonds5

About propyl 2-propyliminopropanoate

propyl 2-propyliminopropanoate (PubChem CID 91162033) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is propyl 2-propyliminopropanoate.

Molecular Properties

Compound Namepropyl 2-propyliminopropanoate
PubChem CID91162033
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namepropyl 2-propyliminopropanoate
SMILESCCC/N=C(\C)C(=O)OCCC
InChIInChI=1S/C9H17NO2/c1-4-6-10-8(3)9(11)12-7-5-2/h4-7H2,1-3H3/b10-8+
InChIKeySYLKMQMJXBVSBT-CSKARUKUSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-Dimethyl-5(2H)-oxazolone
CID 45086565
Ethyl 3-propan-2-yliminobutanoate
CID 90808573
1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
CID 10877249
Ethyl 3-(1-methoxyethylideneamino)propanoate
CID 12288895
Ethyl (2E)-2-(butylimino)propanoate
CID 12330082
Ethyl 2-methyliminobutanoate
CID 18322595
Methyl 2-methyliminopropanoate
CID 18322602
Ethyl 3-butyliminobutanoate
CID 19796780
Propyl 3-butyliminobutanoate
CID 19796782
Butyl 3-butyliminobutanoate
CID 19796792
Ethyl 2-methyliminopropanoate
CID 20717755
2H-1,4-Oxazin-2-one, 5,6-dihydro-3-methyl-
CID 45086551

Frequently Asked Questions

What is the IUPAC name of propyl 2-propyliminopropanoate?
The IUPAC name of propyl 2-propyliminopropanoate (CID 91162033) is propyl 2-propyliminopropanoate.
What is the SMILES notation for propyl 2-propyliminopropanoate?
The canonical SMILES for propyl 2-propyliminopropanoate is CCC/N=C(\C)C(=O)OCCC.
What is the InChIKey of propyl 2-propyliminopropanoate?
The InChIKey is SYLKMQMJXBVSBT-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6-10-8(3)9(11)12-7-5-2/h4-7H2,1-3H3/b10-8+.
What are the key properties of propyl 2-propyliminopropanoate?
propyl 2-propyliminopropanoate has a molecular weight of 171.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-propyliminopropanoate is sourced from PubChem (CID 91162033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).