(3S)-2-ethenyl-3-propan-2-yloxypentanenitrile

C10H17NO — CID 138703206

IUPAC(3S)-2-ethenyl-3-propan-2-yloxypentanenitrile
SMILESC=CC(C#N)[C@H](CC)OC(C)C
InChIInChI=1S/C10H17NO/c1-5-9(7-11)10(6-2)12-8(3)4/h5,8-10H,1,6H2,2-4H3/t9?,10-/m0/s1
InChIKeyWJESJMNNRPOETA-AXDSSHIGSA-N
MW167.25 g/mol
LogP2.52
Rot. Bonds5

About (3S)-2-ethenyl-3-propan-2-yloxypentanenitrile

(3S)-2-ethenyl-3-propan-2-yloxypentanenitrile (PubChem CID 138703206) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (3S)-2-ethenyl-3-propan-2-yloxypentanenitrile.

Molecular Properties

Compound Name(3S)-2-ethenyl-3-propan-2-yloxypentanenitrile
PubChem CID138703206
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(3S)-2-ethenyl-3-propan-2-yloxypentanenitrile
SMILESC=CC(C#N)[C@H](CC)OC(C)C
InChIInChI=1S/C10H17NO/c1-5-9(7-11)10(6-2)12-8(3)4/h5,8-10H,1,6H2,2-4H3/t9?,10-/m0/s1
InChIKeyWJESJMNNRPOETA-AXDSSHIGSA-N
XLogP2.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-propan-2-yloxybutanenitrile
CID 138703203
2-methylbutanenitrile;prop-2-enenitrile
CID 161462983
3-propan-2-yloxybut-1-ene
CID 91544086
4-ethenyl-3,5-dimethylheptane
CID 90755259
prop-2-enyl 2-cyanobutanoate
CID 88802392
(2S)-2-[(1R)-1-phenylethyl]but-3-enenitrile
CID 10397236
2-propan-2-yloxybut-3-en-1-ol
CID 130152542
buta-1,3-diene;2-methylbut-3-enenitrile
CID 160597489
2-(4-but-3-en-2-ylpiperazin-1-yl)butanenitrile
CID 55219488
2-ethenyl-5-methylhexanenitrile
CID 173094032
(2S,3S)-2-propan-2-yloxypentane-1,3-diol
CID 58078764
(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-methylhept-6-enenitrile
CID 165015506

Frequently Asked Questions

What is the IUPAC name of (3S)-2-ethenyl-3-propan-2-yloxypentanenitrile?
The IUPAC name of (3S)-2-ethenyl-3-propan-2-yloxypentanenitrile (CID 138703206) is (3S)-2-ethenyl-3-propan-2-yloxypentanenitrile.
What is the SMILES notation for (3S)-2-ethenyl-3-propan-2-yloxypentanenitrile?
The canonical SMILES for (3S)-2-ethenyl-3-propan-2-yloxypentanenitrile is C=CC(C#N)[C@H](CC)OC(C)C.
What is the InChIKey of (3S)-2-ethenyl-3-propan-2-yloxypentanenitrile?
The InChIKey is WJESJMNNRPOETA-AXDSSHIGSA-N. The full InChI is InChI=1S/C10H17NO/c1-5-9(7-11)10(6-2)12-8(3)4/h5,8-10H,1,6H2,2-4H3/t9?,10-/m0/s1.
What are the key properties of (3S)-2-ethenyl-3-propan-2-yloxypentanenitrile?
(3S)-2-ethenyl-3-propan-2-yloxypentanenitrile has a molecular weight of 167.25 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-ethenyl-3-propan-2-yloxypentanenitrile is sourced from PubChem (CID 138703206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).