methyl 3-propan-2-yliminohexanoate

C10H19NO2 — CID 139895331

IUPACmethyl 3-propan-2-yliminohexanoate
SMILESCCC/C(CC(=O)OC)=N\C(C)C
InChIInChI=1S/C10H19NO2/c1-5-6-9(11-8(2)3)7-10(12)13-4/h8H,5-7H2,1-4H3/b11-9+
InChIKeyZCOIAESSUOXRMH-PKNBQFBNSA-N
MW185.27 g/mol
LogP2.20
Rot. Bonds5

About methyl 3-propan-2-yliminohexanoate

methyl 3-propan-2-yliminohexanoate (PubChem CID 139895331) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is methyl 3-propan-2-yliminohexanoate.

Molecular Properties

Compound Namemethyl 3-propan-2-yliminohexanoate
PubChem CID139895331
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namemethyl 3-propan-2-yliminohexanoate
SMILESCCC/C(CC(=O)OC)=N\C(C)C
InChIInChI=1S/C10H19NO2/c1-5-6-9(11-8(2)3)7-10(12)13-4/h8H,5-7H2,1-4H3/b11-9+
InChIKeyZCOIAESSUOXRMH-PKNBQFBNSA-N
XLogP2.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.20
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

chromium;methyl butanoate
CID 174781983
methyl butanoate;tetrahydrochloride
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butan-2-ol;methyl butanoate;hydrochloride
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CID 171374935
CID 171374935
methyl butanoate;2-methylbutanoic acid
CID 87240757
2,3-dihydroxybutanedioic acid;methyl butanoate
CID 174661800
CID 156594935
CID 156594935
methyl 3-oxoheptanoate
CID 546075
CID 87726616
CID 87726616
methyl 3-methyl-4-oxoundecanoate
CID 13301938
ethyl hydrogen sulfate;methyl butanoate
CID 87354898
methyl 3-hydroxy-4-methylheptanoate
CID 14280456

Frequently Asked Questions

What is the IUPAC name of methyl 3-propan-2-yliminohexanoate?
The IUPAC name of methyl 3-propan-2-yliminohexanoate (CID 139895331) is methyl 3-propan-2-yliminohexanoate.
What is the SMILES notation for methyl 3-propan-2-yliminohexanoate?
The canonical SMILES for methyl 3-propan-2-yliminohexanoate is CCC/C(CC(=O)OC)=N\C(C)C.
What is the InChIKey of methyl 3-propan-2-yliminohexanoate?
The InChIKey is ZCOIAESSUOXRMH-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H19NO2/c1-5-6-9(11-8(2)3)7-10(12)13-4/h8H,5-7H2,1-4H3/b11-9+.
What are the key properties of methyl 3-propan-2-yliminohexanoate?
methyl 3-propan-2-yliminohexanoate has a molecular weight of 185.27 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-propan-2-yliminohexanoate is sourced from PubChem (CID 139895331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).