methyl 3-methylpentanimidate

C7H15NO — CID 18621262

IUPACmethyl 3-methylpentanimidate
SMILES[H]/N=C(/CC(C)CC)OC
InChIInChI=1S/C7H15NO/c1-4-6(2)5-7(8)9-3/h6,8H,4-5H2,1-3H3/b8-7-
InChIKeyKWHJCAAHFFCVTN-FPLPWBNLSA-N
MW129.20 g/mol
LogP2.05
Rot. Bonds3

About methyl 3-methylpentanimidate

methyl 3-methylpentanimidate (PubChem CID 18621262) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is methyl 3-methylpentanimidate.

Molecular Properties

Compound Namemethyl 3-methylpentanimidate
PubChem CID18621262
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Namemethyl 3-methylpentanimidate
SMILES[H]/N=C(/CC(C)CC)OC
InChIInChI=1S/C7H15NO/c1-4-6(2)5-7(8)9-3/h6,8H,4-5H2,1-3H3/b8-7-
InChIKeyKWHJCAAHFFCVTN-FPLPWBNLSA-N
XLogP2.05
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylpentanimidate?
The IUPAC name of methyl 3-methylpentanimidate (CID 18621262) is methyl 3-methylpentanimidate.
What is the SMILES notation for methyl 3-methylpentanimidate?
The canonical SMILES for methyl 3-methylpentanimidate is [H]/N=C(/CC(C)CC)OC.
What is the InChIKey of methyl 3-methylpentanimidate?
The InChIKey is KWHJCAAHFFCVTN-FPLPWBNLSA-N. The full InChI is InChI=1S/C7H15NO/c1-4-6(2)5-7(8)9-3/h6,8H,4-5H2,1-3H3/b8-7-.
What are the key properties of methyl 3-methylpentanimidate?
methyl 3-methylpentanimidate has a molecular weight of 129.20 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylpentanimidate is sourced from PubChem (CID 18621262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).