3-hydroxy-3-methylheptanenitrile

C8H15NO — CID 15156106

IUPAC3-hydroxy-3-methylheptanenitrile
SMILESCCCCC(C)(O)CC#N
InChIInChI=1S/C8H15NO/c1-3-4-5-8(2,10)6-7-9/h10H,3-6H2,1-2H3
InChIKeyLCDLRXVKWPDDIJ-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.84
Rot. Bonds4

About 3-hydroxy-3-methylheptanenitrile

3-hydroxy-3-methylheptanenitrile (PubChem CID 15156106) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 3-hydroxy-3-methylheptanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-methylheptanenitrile
PubChem CID15156106
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name3-hydroxy-3-methylheptanenitrile
SMILESCCCCC(C)(O)CC#N
InChIInChI=1S/C8H15NO/c1-3-4-5-8(2,10)6-7-9/h10H,3-6H2,1-2H3
InChIKeyLCDLRXVKWPDDIJ-UHFFFAOYSA-N
XLogP1.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methylheptanenitrile?
The IUPAC name of 3-hydroxy-3-methylheptanenitrile (CID 15156106) is 3-hydroxy-3-methylheptanenitrile.
What is the SMILES notation for 3-hydroxy-3-methylheptanenitrile?
The canonical SMILES for 3-hydroxy-3-methylheptanenitrile is CCCCC(C)(O)CC#N.
What is the InChIKey of 3-hydroxy-3-methylheptanenitrile?
The InChIKey is LCDLRXVKWPDDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-3-4-5-8(2,10)6-7-9/h10H,3-6H2,1-2H3.
What are the key properties of 3-hydroxy-3-methylheptanenitrile?
3-hydroxy-3-methylheptanenitrile has a molecular weight of 141.21 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methylheptanenitrile is sourced from PubChem (CID 15156106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).