(2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile

C11H17NO — CID 138723499

IUPAC(2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile
SMILESCC(C)(C)C(O)/C(C#N)=C/C1CC1
InChIInChI=1S/C11H17NO/c1-11(2,3)10(13)9(7-12)6-8-4-5-8/h6,8,10,13H,4-5H2,1-3H3/b9-6+
InChIKeyFKTXHKJAZJNLBG-RMKNXTFCSA-N
MW179.26 g/mol
LogP2.25
Rot. Bonds2

About (2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile

(2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile (PubChem CID 138723499) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name(2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile
PubChem CID138723499
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile
SMILESCC(C)(C)C(O)/C(C#N)=C/C1CC1
InChIInChI=1S/C11H17NO/c1-11(2,3)10(13)9(7-12)6-8-4-5-8/h6,8,10,13H,4-5H2,1-3H3/b9-6+
InChIKeyFKTXHKJAZJNLBG-RMKNXTFCSA-N
XLogP2.25
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile?
The IUPAC name of (2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile (CID 138723499) is (2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile.
What is the SMILES notation for (2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile?
The canonical SMILES for (2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile is CC(C)(C)C(O)/C(C#N)=C/C1CC1.
What is the InChIKey of (2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile?
The InChIKey is FKTXHKJAZJNLBG-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H17NO/c1-11(2,3)10(13)9(7-12)6-8-4-5-8/h6,8,10,13H,4-5H2,1-3H3/b9-6+.
What are the key properties of (2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile?
(2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile has a molecular weight of 179.26 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(cyclopropylmethylidene)-3-hydroxy-4,4-dimethylpentanenitrile is sourced from PubChem (CID 138723499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).