4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate

C21H37NO3 — CID 123880490

IUPAC4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate
SMILES[H]/N=C(/CC(=O)OCCCCC1CCCCC1)C(C(=O)CC)C(C)(C)C
InChIInChI=1S/C21H37NO3/c1-5-18(23)20(21(2,3)4)17(22)15-19(24)25-14-10-9-13-16-11-7-6-8-12-16/h16,20,22H,5-15H2,1-4H3/b22-17-
InChIKeyMOMPZRTUKSIEKM-XLNRJJMWSA-N
MW351.53 g/mol
LogP5.33
Rot. Bonds10

About 4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate

4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate (PubChem CID 123880490) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is 4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate.

Molecular Properties

Compound Name4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate
PubChem CID123880490
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate
SMILES[H]/N=C(/CC(=O)OCCCCC1CCCCC1)C(C(=O)CC)C(C)(C)C
InChIInChI=1S/C21H37NO3/c1-5-18(23)20(21(2,3)4)17(22)15-19(24)25-14-10-9-13-16-11-7-6-8-12-16/h16,20,22H,5-15H2,1-4H3/b22-17-
InChIKeyMOMPZRTUKSIEKM-XLNRJJMWSA-N
XLogP5.33
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-cycloheptylbutyl butanoate
CID 54174835
4-cyclohexylbutyl 4-iminobutanoate
CID 144709601
bis(2-cyclopentylethyl) propanedioate
CID 67140627
butyl 4-cyclopentylbutanoate
CID 175866077
3-(butylamino)propyl 3-cyclohexylpropanoate
CID 82532321
4-cyclohexylbutyl 4-ethenyl-5-propanoylnona-7,8-dienoate
CID 123765780
4-(oxan-4-yl)butyl propanoate
CID 142409107
9-cyclopropylnonyl butanoate
CID 21445863
ethyl 6-cyclohexyl-3-oxohexanoate
CID 101146928
dodecylcyclobutane;2-(2-hydroxyacetyl)oxyethyl 2-hydroxyacetate
CID 173106750
5-cycloheptylpentyl 2-methylprop-2-enoate
CID 164546531
butyl 2-(2-cyclohexylethylamino)acetate
CID 54932803

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate?
The IUPAC name of 4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate (CID 123880490) is 4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate.
What is the SMILES notation for 4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate?
The canonical SMILES for 4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate is [H]/N=C(/CC(=O)OCCCCC1CCCCC1)C(C(=O)CC)C(C)(C)C.
What is the InChIKey of 4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate?
The InChIKey is MOMPZRTUKSIEKM-XLNRJJMWSA-N. The full InChI is InChI=1S/C21H37NO3/c1-5-18(23)20(21(2,3)4)17(22)15-19(24)25-14-10-9-13-16-11-7-6-8-12-16/h16,20,22H,5-15H2,1-4H3/b22-17-.
What are the key properties of 4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate?
4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate has a molecular weight of 351.53 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylbutyl 4-tert-butyl-3-imino-5-oxoheptanoate is sourced from PubChem (CID 123880490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).