2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate

C18H39NO2 — CID 158794744

IUPAC2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate
SMILESCCC(=O)CC(C)C.CCC(C)C.[H]/N=C(/CC(C)C)OC
InChIInChI=1S/C7H14O.C6H13NO.C5H12/c1-4-7(8)5-6(2)3;1-5(2)4-6(7)8-3;1-4-5(2)3/h6H,4-5H2,1-3H3;5,7H,4H2,1-3H3;5H,4H2,1-3H3/b;7-6-;
InChIKeyISSNPNFWZCVOMG-IICHUWEQSA-N
MW301.51 g/mol
LogP5.72
Rot. Bonds6

About 2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate

2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate (PubChem CID 158794744) has the molecular formula C18H39NO2 and a molecular weight of 301.51 g/mol. Its IUPAC name is 2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate.

Molecular Properties

Compound Name2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate
PubChem CID158794744
Molecular FormulaC18H39NO2
Molecular Weight301.51 g/mol
Exact Mass301.30
IUPAC Name2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate
SMILESCCC(=O)CC(C)C.CCC(C)C.[H]/N=C(/CC(C)C)OC
InChIInChI=1S/C7H14O.C6H13NO.C5H12/c1-4-7(8)5-6(2)3;1-5(2)4-6(7)8-3;1-4-5(2)3/h6H,4-5H2,1-3H3;5,7H,4H2,1-3H3;5H,4H2,1-3H3/b;7-6-;
InChIKeyISSNPNFWZCVOMG-IICHUWEQSA-N
XLogP5.72
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.51
LogP ≤ 55.72
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

2-methylpropyl 3-oxopentanimidate
CID 137470668
2,6-dimethylheptan-4-one;5-methylheptan-3-one
CID 162014497
methyl 4-methylhexanimidate
CID 57248628
(5R)-5-methylheptan-3-one
CID 6566014
5-methylnonane-3,7-dione
CID 58421184
1-methoxy-4-methylpentan-2-one
CID 13108539
5-hydroxy-6-methoxyheptan-3-one
CID 22372350
2-methoxy-7-methyloctane-3,5-dione
CID 24987129
chloromethane;2,6-dimethylheptan-4-one
CID 174654113
sodium;hydride;2-iminopropanoic acid;2-methylbutane;propanoic acid
CID 175594507
4-hydroxy-2-iminohexanoic acid
CID 174538418
4-methylpentan-2-one;propane
CID 22138072

Frequently Asked Questions

What is the IUPAC name of 2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate?
The IUPAC name of 2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate (CID 158794744) is 2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate.
What is the SMILES notation for 2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate?
The canonical SMILES for 2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate is CCC(=O)CC(C)C.CCC(C)C.[H]/N=C(/CC(C)C)OC.
What is the InChIKey of 2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate?
The InChIKey is ISSNPNFWZCVOMG-IICHUWEQSA-N. The full InChI is InChI=1S/C7H14O.C6H13NO.C5H12/c1-4-7(8)5-6(2)3;1-5(2)4-6(7)8-3;1-4-5(2)3/h6H,4-5H2,1-3H3;5,7H,4H2,1-3H3;5H,4H2,1-3H3/b;7-6-;.
What are the key properties of 2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate?
2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate has a molecular weight of 301.51 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate is sourced from PubChem (CID 158794744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).