(2S)-4-hydroxy-6-(2-hydroxybutyl)-5,5-dimethyloxane-2-carbonitrile

C12H21NO3 — CID 71064840

IUPAC(2S)-4-hydroxy-6-(2-hydroxybutyl)-5,5-dimethyloxane-2-carbonitrile
SMILESCCC(O)CC1O[C@H](C#N)CC(O)C1(C)C
InChIInChI=1S/C12H21NO3/c1-4-8(14)5-11-12(2,3)10(15)6-9(7-13)16-11/h8-11,14-15H,4-6H2,1-3H3/t8?,9-,10?,11?/m0/s1
InChIKeyFARQFZAVPFTSOU-ZQOALKFFSA-N
MW227.30 g/mol
LogP1.22
Rot. Bonds3

About (2S)-4-hydroxy-6-(2-hydroxybutyl)-5,5-dimethyloxane-2-carbonitrile

(2S)-4-hydroxy-6-(2-hydroxybutyl)-5,5-dimethyloxane-2-carbonitrile (PubChem CID 71064840) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2S)-4-hydroxy-6-(2-hydroxybutyl)-5,5-dimethyloxane-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4-hydroxy-6-(2-hydroxybutyl)-5,5-dimethyloxane-2-carbonitrile
PubChem CID71064840
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2S)-4-hydroxy-6-(2-hydroxybutyl)-5,5-dimethyloxane-2-carbonitrile
SMILESCCC(O)CC1O[C@H](C#N)CC(O)C1(C)C
InChIInChI=1S/C12H21NO3/c1-4-8(14)5-11-12(2,3)10(15)6-9(7-13)16-11/h8-11,14-15H,4-6H2,1-3H3/t8?,9-,10?,11?/m0/s1
InChIKeyFARQFZAVPFTSOU-ZQOALKFFSA-N
XLogP1.22
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-6-(2-hydroxybutyl)-5,5-dimethyloxane-2-carbonitrile?
The IUPAC name of (2S)-4-hydroxy-6-(2-hydroxybutyl)-5,5-dimethyloxane-2-carbonitrile (CID 71064840) is (2S)-4-hydroxy-6-(2-hydroxybutyl)-5,5-dimethyloxane-2-carbonitrile.
What is the SMILES notation for (2S)-4-hydroxy-6-(2-hydroxybutyl)-5,5-dimethyloxane-2-carbonitrile?
The canonical SMILES for (2S)-4-hydroxy-6-(2-hydroxybutyl)-5,5-dimethyloxane-2-carbonitrile is CCC(O)CC1O[C@H](C#N)CC(O)C1(C)C.
What is the InChIKey of (2S)-4-hydroxy-6-(2-hydroxybutyl)-5,5-dimethyloxane-2-carbonitrile?
The InChIKey is FARQFZAVPFTSOU-ZQOALKFFSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-8(14)5-11-12(2,3)10(15)6-9(7-13)16-11/h8-11,14-15H,4-6H2,1-3H3/t8?,9-,10?,11?/m0/s1.
What are the key properties of (2S)-4-hydroxy-6-(2-hydroxybutyl)-5,5-dimethyloxane-2-carbonitrile?
(2S)-4-hydroxy-6-(2-hydroxybutyl)-5,5-dimethyloxane-2-carbonitrile has a molecular weight of 227.30 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-6-(2-hydroxybutyl)-5,5-dimethyloxane-2-carbonitrile is sourced from PubChem (CID 71064840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).