2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile

C15H27NO — CID 7091092

IUPAC2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile
SMILESCC(C)CC[C@]1(CC#N)CCO[C@@H](C(C)C)C1
InChIInChI=1S/C15H27NO/c1-12(2)5-6-15(7-9-16)8-10-17-14(11-15)13(3)4/h12-14H,5-8,10-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyYFXQPIJQPBZPRS-CABCVRRESA-N
MW237.39 g/mol
LogP4.16
Rot. Bonds5

About 2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile

2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile (PubChem CID 7091092) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile
PubChem CID7091092
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile
SMILESCC(C)CC[C@]1(CC#N)CCO[C@@H](C(C)C)C1
InChIInChI=1S/C15H27NO/c1-12(2)5-6-15(7-9-16)8-10-17-14(11-15)13(3)4/h12-14H,5-8,10-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyYFXQPIJQPBZPRS-CABCVRRESA-N
XLogP4.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile?
The IUPAC name of 2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile (CID 7091092) is 2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile.
What is the SMILES notation for 2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile?
The canonical SMILES for 2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile is CC(C)CC[C@]1(CC#N)CCO[C@@H](C(C)C)C1.
What is the InChIKey of 2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile?
The InChIKey is YFXQPIJQPBZPRS-CABCVRRESA-N. The full InChI is InChI=1S/C15H27NO/c1-12(2)5-6-15(7-9-16)8-10-17-14(11-15)13(3)4/h12-14H,5-8,10-11H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of 2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile?
2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile has a molecular weight of 237.39 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]acetonitrile is sourced from PubChem (CID 7091092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).