3-butyliminopropyl acetate

C9H17NO2 — CID 175881010

IUPAC3-butyliminopropyl acetate
SMILESCCCC/N=C/CCOC(C)=O
InChIInChI=1S/C9H17NO2/c1-3-4-6-10-7-5-8-12-9(2)11/h7H,3-6,8H2,1-2H3/b10-7+
InChIKeyILSMGTPUFVBPDQ-JXMROGBWSA-N
MW171.24 g/mol
LogP1.81
Rot. Bonds6

About 3-butyliminopropyl acetate

3-butyliminopropyl acetate (PubChem CID 175881010) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-butyliminopropyl acetate.

Molecular Properties

Compound Name3-butyliminopropyl acetate
PubChem CID175881010
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-butyliminopropyl acetate
SMILESCCCC/N=C/CCOC(C)=O
InChIInChI=1S/C9H17NO2/c1-3-4-6-10-7-5-8-12-9(2)11/h7H,3-6,8H2,1-2H3/b10-7+
InChIKeyILSMGTPUFVBPDQ-JXMROGBWSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-heptyliminopropyl propanoate
CID 175487113
2-acetyloxyethyl acetate;hexane
CID 137406148
[(8Z)-tetradeca-3,8-dienyl] acetate
CID 175829151
CID 159328585
CID 159328585
CID 159701402
CID 159701402
CID 87429945
CID 87429945
2-(2-butoxyethoxy)ethyl acetate;2-butoxyethyl acetate
CID 158130160
2-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428192
[(4E,9E)-tetradeca-4,9-dienyl] acetate
CID 87225023
[(Z)-dec-5-enyl] acetate
CID 5363513
octane;propyl acetate
CID 174786724
acetic acid;butyl acetate
CID 158450873

Frequently Asked Questions

What is the IUPAC name of 3-butyliminopropyl acetate?
The IUPAC name of 3-butyliminopropyl acetate (CID 175881010) is 3-butyliminopropyl acetate.
What is the SMILES notation for 3-butyliminopropyl acetate?
The canonical SMILES for 3-butyliminopropyl acetate is CCCC/N=C/CCOC(C)=O.
What is the InChIKey of 3-butyliminopropyl acetate?
The InChIKey is ILSMGTPUFVBPDQ-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-4-6-10-7-5-8-12-9(2)11/h7H,3-6,8H2,1-2H3/b10-7+.
What are the key properties of 3-butyliminopropyl acetate?
3-butyliminopropyl acetate has a molecular weight of 171.24 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyliminopropyl acetate is sourced from PubChem (CID 175881010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).