carbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate

C15H25NO4 — CID 158098456

IUPACcarbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate
SMILESCC(C)OC(=O)/C(=N/C1CCCCC1)C(C)C.O=C=O
InChIInChI=1S/C14H25NO2.CO2/c1-10(2)13(14(16)17-11(3)4)15-12-8-6-5-7-9-12;2-1-3/h10-12H,5-9H2,1-4H3;/b15-13+;
InChIKeyFOYMCQLAYQXAIH-GVYCEHEKSA-N
MW283.37 g/mol
LogP2.78
Rot. Bonds4

About carbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate

carbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate (PubChem CID 158098456) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is carbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate.

Molecular Properties

Compound Namecarbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate
PubChem CID158098456
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Namecarbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate
SMILESCC(C)OC(=O)/C(=N/C1CCCCC1)C(C)C.O=C=O
InChIInChI=1S/C14H25NO2.CO2/c1-10(2)13(14(16)17-11(3)4)15-12-8-6-5-7-9-12;2-1-3/h10-12H,5-9H2,1-4H3;/b15-13+;
InChIKeyFOYMCQLAYQXAIH-GVYCEHEKSA-N
XLogP2.78
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Butyl 3-cyclohexyliminobutanoate
CID 19796781
Ethyl 3-cyclohexyliminobutanoate
CID 19796784
Pentyl 3-cyclohexyliminobutanoate
CID 19796796
Propyl 3-cyclohexyliminobutanoate
CID 19796797
Diethyl 2-cyclohexyliminobutanedioate
CID 54041169
Propan-2-yl 2-cyclohexylimino-3-methylbutanoate
CID 158098457
Carbon dioxide;propan-2-yl 2-butylimino-3-methylbutanoate
CID 161181448
Propan-2-yl 2-butylimino-3-methylbutanoate
CID 161181449
Carbon dioxide;propan-2-yl 2-cyclopentylimino-3-methylbutanoate
CID 161634897
Propan-2-yl 2-cyclopentylimino-3-methylbutanoate
CID 161634898
Carbon dioxide;propan-2-yl 2-cyclopropylimino-3-methylbutanoate
CID 161694993
Carbon dioxide;propan-2-yl 3-methyl-2-methyliminobutanoate
CID 162264058

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate?
The IUPAC name of carbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate (CID 158098456) is carbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate.
What is the SMILES notation for carbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate?
The canonical SMILES for carbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate is CC(C)OC(=O)/C(=N/C1CCCCC1)C(C)C.O=C=O.
What is the InChIKey of carbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate?
The InChIKey is FOYMCQLAYQXAIH-GVYCEHEKSA-N. The full InChI is InChI=1S/C14H25NO2.CO2/c1-10(2)13(14(16)17-11(3)4)15-12-8-6-5-7-9-12;2-1-3/h10-12H,5-9H2,1-4H3;/b15-13+;.
What are the key properties of carbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate?
carbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate has a molecular weight of 283.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;propan-2-yl 2-cyclohexylimino-3-methylbutanoate is sourced from PubChem (CID 158098456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).