(2Z)-3-hydroxy-2-propylideneheptanenitrile

C10H17NO — CID 89410987

IUPAC(2Z)-3-hydroxy-2-propylideneheptanenitrile
SMILESCC/C=C(/C#N)C(O)CCCC
InChIInChI=1S/C10H17NO/c1-3-5-7-10(12)9(8-11)6-4-2/h6,10,12H,3-5,7H2,1-2H3/b9-6-
InChIKeyCSBUBUCZILHZIX-TWGQIWQCSA-N
MW167.25 g/mol
LogP2.40
Rot. Bonds5

About (2Z)-3-hydroxy-2-propylideneheptanenitrile

(2Z)-3-hydroxy-2-propylideneheptanenitrile (PubChem CID 89410987) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (2Z)-3-hydroxy-2-propylideneheptanenitrile.

Molecular Properties

Compound Name(2Z)-3-hydroxy-2-propylideneheptanenitrile
PubChem CID89410987
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(2Z)-3-hydroxy-2-propylideneheptanenitrile
SMILESCC/C=C(/C#N)C(O)CCCC
InChIInChI=1S/C10H17NO/c1-3-5-7-10(12)9(8-11)6-4-2/h6,10,12H,3-5,7H2,1-2H3/b9-6-
InChIKeyCSBUBUCZILHZIX-TWGQIWQCSA-N
XLogP2.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.40
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 (2Z)-3-hydroxy-2-propylideneheptanenitrile?
The IUPAC name of (2Z)-3-hydroxy-2-propylideneheptanenitrile (CID 89410987) is (2Z)-3-hydroxy-2-propylideneheptanenitrile.
What is the SMILES notation for (2Z)-3-hydroxy-2-propylideneheptanenitrile?
The canonical SMILES for (2Z)-3-hydroxy-2-propylideneheptanenitrile is CC/C=C(/C#N)C(O)CCCC.
What is the InChIKey of (2Z)-3-hydroxy-2-propylideneheptanenitrile?
The InChIKey is CSBUBUCZILHZIX-TWGQIWQCSA-N. The full InChI is InChI=1S/C10H17NO/c1-3-5-7-10(12)9(8-11)6-4-2/h6,10,12H,3-5,7H2,1-2H3/b9-6-.
What are the key properties of (2Z)-3-hydroxy-2-propylideneheptanenitrile?
(2Z)-3-hydroxy-2-propylideneheptanenitrile has a molecular weight of 167.25 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-hydroxy-2-propylideneheptanenitrile is sourced from PubChem (CID 89410987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).