hexan-2-yl methanimidate

C7H15NO — CID 123742650

IUPAChexan-2-yl methanimidate
SMILES[H]/N=C/OC(C)CCCC
InChIInChI=1S/C7H15NO/c1-3-4-5-7(2)9-6-8/h6-8H,3-5H2,1-2H3/b8-6+
InChIKeyXIIYBUQJIUSPPR-SOFGYWHQSA-N
MW129.20 g/mol
LogP2.19
Rot. Bonds5

About hexan-2-yl methanimidate

hexan-2-yl methanimidate (PubChem CID 123742650) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is hexan-2-yl methanimidate.

Molecular Properties

Compound Namehexan-2-yl methanimidate
PubChem CID123742650
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Namehexan-2-yl methanimidate
SMILES[H]/N=C/OC(C)CCCC
InChIInChI=1S/C7H15NO/c1-3-4-5-7(2)9-6-8/h6-8H,3-5H2,1-2H3/b8-6+
InChIKeyXIIYBUQJIUSPPR-SOFGYWHQSA-N
XLogP2.19
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

hexan-2-yloxy(trimethyl)azanium
CID 174727929
2-butoxyhexane;ethane
CID 144590910
2-(2-methylhexoxy)ethanimine
CID 91588392
ethane;2-methoxyhexane
CID 91199174
1-hexan-2-yloxydecane
CID 57029724
2-hexan-2-yloxy-5-methylhexane
CID 91272362
tri(hexan-2-yloxy)alumane
CID 141281551
2-methylhexane;hydrochloride
CID 172797630
2-prop-2-enoxyheptane
CID 142701865
2-ethoxytridecane
CID 54143367
2-hex-5-ynoxyhexane
CID 54235991
1-octan-2-yloxydecane
CID 86220707

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl methanimidate?
The IUPAC name of hexan-2-yl methanimidate (CID 123742650) is hexan-2-yl methanimidate.
What is the SMILES notation for hexan-2-yl methanimidate?
The canonical SMILES for hexan-2-yl methanimidate is [H]/N=C/OC(C)CCCC.
What is the InChIKey of hexan-2-yl methanimidate?
The InChIKey is XIIYBUQJIUSPPR-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H15NO/c1-3-4-5-7(2)9-6-8/h6-8H,3-5H2,1-2H3/b8-6+.
What are the key properties of hexan-2-yl methanimidate?
hexan-2-yl methanimidate has a molecular weight of 129.20 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl methanimidate is sourced from PubChem (CID 123742650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).