(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile

C13H23NO — CID 907270

IUPAC(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile
SMILESCC(C)[C@@H](CC#N)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C13H23NO/c1-10(2)12(5-7-14)11-6-8-15-13(3,4)9-11/h10-12H,5-6,8-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyPQCHBGINYHWQQO-NWDGAFQWSA-N
MW209.33 g/mol
LogP3.38
Rot. Bonds3

About (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile

(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile (PubChem CID 907270) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile.

Molecular Properties

Compound Name(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile
PubChem CID907270
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile
SMILESCC(C)[C@@H](CC#N)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C13H23NO/c1-10(2)12(5-7-14)11-6-8-15-13(3,4)9-11/h10-12H,5-6,8-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyPQCHBGINYHWQQO-NWDGAFQWSA-N
XLogP3.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-cycloheptyl-4-methylpentanenitrile
CID 67965057
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propanenitrile
CID 877824
1-(2,2-dimethyloxan-4-yl)-N,2-dimethylpropan-1-amine
CID 79298060
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine
CID 2028700
[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium
CID 2028697
1-(2,2-dimethyloxan-4-yl)butan-1-amine
CID 83047863
1-(2,2-dimethyloxan-4-yl)-N-ethylpropan-1-amine
CID 79307577
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7664418
(3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate
CID 7061000
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium
CID 6937612
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
CID 6936972
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propan-1-amine
CID 751685

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile?
The IUPAC name of (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile (CID 907270) is (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile.
What is the SMILES notation for (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile?
The canonical SMILES for (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile is CC(C)[C@@H](CC#N)[C@H]1CCOC(C)(C)C1.
What is the InChIKey of (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile?
The InChIKey is PQCHBGINYHWQQO-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H23NO/c1-10(2)12(5-7-14)11-6-8-15-13(3,4)9-11/h10-12H,5-6,8-9H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile?
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile has a molecular weight of 209.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentanenitrile is sourced from PubChem (CID 907270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).