3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate

C16H31NO2 — CID 142109990

IUPAC3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate
SMILESCC(=O)C(C)C1CCCCC1.[H]/N=C(\C)OCC(C)C
InChIInChI=1S/C10H18O.C6H13NO/c1-8(9(2)11)10-6-4-3-5-7-10;1-5(2)4-8-6(3)7/h8,10H,3-7H2,1-2H3;5,7H,4H2,1-3H3/b;7-6+
InChIKeyZUEQFCLRRDEOAJ-UETGHTDLSA-N
MW269.43 g/mol
LogP4.45
Rot. Bonds4

About 3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate

3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate (PubChem CID 142109990) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate.

Molecular Properties

Compound Name3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate
PubChem CID142109990
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate
SMILESCC(=O)C(C)C1CCCCC1.[H]/N=C(\C)OCC(C)C
InChIInChI=1S/C10H18O.C6H13NO/c1-8(9(2)11)10-6-4-3-5-7-10;1-5(2)4-8-6(3)7/h8,10H,3-7H2,1-2H3;5,7H,4H2,1-3H3/b;7-6+
InChIKeyZUEQFCLRRDEOAJ-UETGHTDLSA-N
XLogP4.45
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate
CID 118088624
2-cyclohexylpropanoyl 2-cyclohexylpropanoate
CID 88630041
2-methylpropyl 3-(cyclohexylamino)-2-methylpropanoate
CID 170283768
2-methylpropyl 2-cyclohexyl-2-methylpropanoate
CID 162502207
2,2-di(cyclobutyl)-N-(2-methylpropoxy)acetamide
CID 112745042
2-cyclohexyl-4-methylpentan-3-one
CID 14086898
(1S)-1-amino-1-cyclohexylpropan-2-one
CID 59946338
1-amino-1-cycloheptylpropan-2-one
CID 54549167
2-methylpropyl 2-iminopropanoate
CID 91480020
ethyl 2-cyclopentylpropanoate
CID 10654733
2-methylpropyl N-(1-cyclohexyl-2,2-dihydroxyethyl)carbamate
CID 142110329
bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate
CID 118088621

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate?
The IUPAC name of 3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate (CID 142109990) is 3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate.
What is the SMILES notation for 3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate?
The canonical SMILES for 3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate is CC(=O)C(C)C1CCCCC1.[H]/N=C(\C)OCC(C)C.
What is the InChIKey of 3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate?
The InChIKey is ZUEQFCLRRDEOAJ-UETGHTDLSA-N. The full InChI is InChI=1S/C10H18O.C6H13NO/c1-8(9(2)11)10-6-4-3-5-7-10;1-5(2)4-8-6(3)7/h8,10H,3-7H2,1-2H3;5,7H,4H2,1-3H3/b;7-6+.
What are the key properties of 3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate?
3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate has a molecular weight of 269.43 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylbutan-2-one;2-methylpropyl ethanimidate is sourced from PubChem (CID 142109990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).