4-methoxy-4-methylpentanenitrile

C7H13NO — CID 89129728

IUPAC4-methoxy-4-methylpentanenitrile
SMILESCOC(C)(C)CCC#N
InChIInChI=1S/C7H13NO/c1-7(2,9-3)5-4-6-8/h4-5H2,1-3H3
InChIKeyAGFFAIBXZCMKGE-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.72
Rot. Bonds3

About 4-methoxy-4-methylpentanenitrile

4-methoxy-4-methylpentanenitrile (PubChem CID 89129728) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 4-methoxy-4-methylpentanenitrile.

Molecular Properties

Compound Name4-methoxy-4-methylpentanenitrile
PubChem CID89129728
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name4-methoxy-4-methylpentanenitrile
SMILESCOC(C)(C)CCC#N
InChIInChI=1S/C7H13NO/c1-7(2,9-3)5-4-6-8/h4-5H2,1-3H3
InChIKeyAGFFAIBXZCMKGE-UHFFFAOYSA-N
XLogP1.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methoxycyclobutane-1-carbonitrile
CID 66071122
2-(1-Methoxycyclopropyl)acetonitrile
CID 146049032
Methoxy-2,4-dimethyl valeronitrile
CID 15495967
4-Methoxy-2,4-dimethylvaleronitrile
CID 21987547
2-Methoxy-2-methylpentanenitrile
CID 66070291
3-(2-Methyloxiran-2-yl)propanenitrile
CID 13925935
2-Ethyl-2-methoxybutanenitrile
CID 13099195
3-Methoxy-3-methylcyclobutane-1-carbonitrile
CID 13702295
3-Methoxy-3-methylbutanenitrile
CID 14880677
4-Methoxy-2,2,4-trimethylpentanenitrile
CID 18737280
2-Methoxy-2-methylbutanedinitrile
CID 53862689
3-Methoxy-3-methylhexanenitrile
CID 57145144

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methylpentanenitrile?
The IUPAC name of 4-methoxy-4-methylpentanenitrile (CID 89129728) is 4-methoxy-4-methylpentanenitrile.
What is the SMILES notation for 4-methoxy-4-methylpentanenitrile?
The canonical SMILES for 4-methoxy-4-methylpentanenitrile is COC(C)(C)CCC#N.
What is the InChIKey of 4-methoxy-4-methylpentanenitrile?
The InChIKey is AGFFAIBXZCMKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-7(2,9-3)5-4-6-8/h4-5H2,1-3H3.
What are the key properties of 4-methoxy-4-methylpentanenitrile?
4-methoxy-4-methylpentanenitrile has a molecular weight of 127.19 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methylpentanenitrile is sourced from PubChem (CID 89129728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).