(4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile

C8H13NO3 — CID 11423836

IUPAC(4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile
SMILESC=C(C#N)C[C@H](O)C(OC)OC
InChIInChI=1S/C8H13NO3/c1-6(5-9)4-7(10)8(11-2)12-3/h7-8,10H,1,4H2,2-3H3/t7-/m0/s1
InChIKeyILODXHHPHPXVPT-ZETCQYMHSA-N
MW171.20 g/mol
LogP0.44
Rot. Bonds5

About (4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile

(4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile (PubChem CID 11423836) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile.

Molecular Properties

Compound Name(4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile
PubChem CID11423836
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile
SMILESC=C(C#N)C[C@H](O)C(OC)OC
InChIInChI=1S/C8H13NO3/c1-6(5-9)4-7(10)8(11-2)12-3/h7-8,10H,1,4H2,2-3H3/t7-/m0/s1
InChIKeyILODXHHPHPXVPT-ZETCQYMHSA-N
XLogP0.44
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile?
The IUPAC name of (4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile (CID 11423836) is (4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile.
What is the SMILES notation for (4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile?
The canonical SMILES for (4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile is C=C(C#N)C[C@H](O)C(OC)OC.
What is the InChIKey of (4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile?
The InChIKey is ILODXHHPHPXVPT-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(5-9)4-7(10)8(11-2)12-3/h7-8,10H,1,4H2,2-3H3/t7-/m0/s1.
What are the key properties of (4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile?
(4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile has a molecular weight of 171.20 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-5,5-dimethoxy-2-methylidenepentanenitrile is sourced from PubChem (CID 11423836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).