4-(methoxymethyl)-4-methylheptanedinitrile

C10H16N2O — CID 123915841

IUPAC4-(methoxymethyl)-4-methylheptanedinitrile
SMILESCOCC(C)(CCC#N)CCC#N
InChIInChI=1S/C10H16N2O/c1-10(9-13-2,5-3-7-11)6-4-8-12/h3-6,9H2,1-2H3
InChIKeyQQDPOJNBPVCJLQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.25
Rot. Bonds6

About 4-(methoxymethyl)-4-methylheptanedinitrile

4-(methoxymethyl)-4-methylheptanedinitrile (PubChem CID 123915841) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-(methoxymethyl)-4-methylheptanedinitrile.

Molecular Properties

Compound Name4-(methoxymethyl)-4-methylheptanedinitrile
PubChem CID123915841
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name4-(methoxymethyl)-4-methylheptanedinitrile
SMILESCOCC(C)(CCC#N)CCC#N
InChIInChI=1S/C10H16N2O/c1-10(9-13-2,5-3-7-11)6-4-8-12/h3-6,9H2,1-2H3
InChIKeyQQDPOJNBPVCJLQ-UHFFFAOYSA-N
XLogP2.25
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-4-methylpentanenitrile
CID 89129728
4,4-dimethylpentanenitrile
CID 12656145
4,4-dimethylpentanenitrile;2,2-dimethylpropane
CID 165090579
2,2-dimethylpentanedinitrile
CID 19809777
3-methoxypropanenitrile
CID 161061289
2-(methoxymethyl)-2-methylpentanenitrile
CID 139652436
2-amino-3-methoxy-2-methylpropanenitrile;hydrochloride
CID 88790067
2,3-dimethoxy-2-methylpropanenitrile
CID 66070918
2-hydroxy-2-methylpentanedinitrile
CID 23346026
3-methoxy-2,2-bis(methoxymethyl)propanenitrile
CID 86219819
3,5-bis(methoxymethyl)-3,5-dimethylheptane
CID 21036025
ethane;3-methoxypropanenitrile
CID 142187534

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-4-methylheptanedinitrile?
The IUPAC name of 4-(methoxymethyl)-4-methylheptanedinitrile (CID 123915841) is 4-(methoxymethyl)-4-methylheptanedinitrile.
What is the SMILES notation for 4-(methoxymethyl)-4-methylheptanedinitrile?
The canonical SMILES for 4-(methoxymethyl)-4-methylheptanedinitrile is COCC(C)(CCC#N)CCC#N.
What is the InChIKey of 4-(methoxymethyl)-4-methylheptanedinitrile?
The InChIKey is QQDPOJNBPVCJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-10(9-13-2,5-3-7-11)6-4-8-12/h3-6,9H2,1-2H3.
What are the key properties of 4-(methoxymethyl)-4-methylheptanedinitrile?
4-(methoxymethyl)-4-methylheptanedinitrile has a molecular weight of 180.25 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-4-methylheptanedinitrile is sourced from PubChem (CID 123915841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).