(3S)-4-[(2S,5S)-2,5-dimethyloxolan-3-yl]-3-methylbutanenitrile

C11H19NO — CID 163983444

IUPAC(3S)-4-[(2S,5S)-2,5-dimethyloxolan-3-yl]-3-methylbutanenitrile
SMILESC[C@H](CC#N)CC1C[C@H](C)O[C@H]1C
InChIInChI=1S/C11H19NO/c1-8(4-5-12)6-11-7-9(2)13-10(11)3/h8-11H,4,6-7H2,1-3H3/t8-,9+,10+,11?/m1/s1
InChIKeyTUGHBERDWLWMFV-LCVSCUNMSA-N
MW181.28 g/mol
LogP2.74
Rot. Bonds3

About (3S)-4-[(2S,5S)-2,5-dimethyloxolan-3-yl]-3-methylbutanenitrile

(3S)-4-[(2S,5S)-2,5-dimethyloxolan-3-yl]-3-methylbutanenitrile (PubChem CID 163983444) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (3S)-4-[(2S,5S)-2,5-dimethyloxolan-3-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name(3S)-4-[(2S,5S)-2,5-dimethyloxolan-3-yl]-3-methylbutanenitrile
PubChem CID163983444
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(3S)-4-[(2S,5S)-2,5-dimethyloxolan-3-yl]-3-methylbutanenitrile
SMILESC[C@H](CC#N)CC1C[C@H](C)O[C@H]1C
InChIInChI=1S/C11H19NO/c1-8(4-5-12)6-11-7-9(2)13-10(11)3/h8-11H,4,6-7H2,1-3H3/t8-,9+,10+,11?/m1/s1
InChIKeyTUGHBERDWLWMFV-LCVSCUNMSA-N
XLogP2.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S,5S)-2,5-dimethyloxolan-3-yl]-3-methylbutanenitrile?
The IUPAC name of (3S)-4-[(2S,5S)-2,5-dimethyloxolan-3-yl]-3-methylbutanenitrile (CID 163983444) is (3S)-4-[(2S,5S)-2,5-dimethyloxolan-3-yl]-3-methylbutanenitrile.
What is the SMILES notation for (3S)-4-[(2S,5S)-2,5-dimethyloxolan-3-yl]-3-methylbutanenitrile?
The canonical SMILES for (3S)-4-[(2S,5S)-2,5-dimethyloxolan-3-yl]-3-methylbutanenitrile is C[C@H](CC#N)CC1C[C@H](C)O[C@H]1C.
What is the InChIKey of (3S)-4-[(2S,5S)-2,5-dimethyloxolan-3-yl]-3-methylbutanenitrile?
The InChIKey is TUGHBERDWLWMFV-LCVSCUNMSA-N. The full InChI is InChI=1S/C11H19NO/c1-8(4-5-12)6-11-7-9(2)13-10(11)3/h8-11H,4,6-7H2,1-3H3/t8-,9+,10+,11?/m1/s1.
What are the key properties of (3S)-4-[(2S,5S)-2,5-dimethyloxolan-3-yl]-3-methylbutanenitrile?
(3S)-4-[(2S,5S)-2,5-dimethyloxolan-3-yl]-3-methylbutanenitrile has a molecular weight of 181.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S,5S)-2,5-dimethyloxolan-3-yl]-3-methylbutanenitrile is sourced from PubChem (CID 163983444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).