2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile

C12H21NO3 — CID 103376147

IUPAC2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile
SMILESCCC1CC(C#N)(OC(C)C(C)O)CCO1
InChIInChI=1S/C12H21NO3/c1-4-11-7-12(8-13,5-6-15-11)16-10(3)9(2)14/h9-11,14H,4-7H2,1-3H3
InChIKeyDVIRYGTZRYJKIX-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.62
Rot. Bonds4

About 2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile

2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile (PubChem CID 103376147) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile.

Molecular Properties

Compound Name2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile
PubChem CID103376147
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile
SMILESCCC1CC(C#N)(OC(C)C(C)O)CCO1
InChIInChI=1S/C12H21NO3/c1-4-11-7-12(8-13,5-6-15-11)16-10(3)9(2)14/h9-11,14H,4-7H2,1-3H3
InChIKeyDVIRYGTZRYJKIX-UHFFFAOYSA-N
XLogP1.62
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile?
The IUPAC name of 2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile (CID 103376147) is 2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile.
What is the SMILES notation for 2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile?
The canonical SMILES for 2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile is CCC1CC(C#N)(OC(C)C(C)O)CCO1.
What is the InChIKey of 2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile?
The InChIKey is DVIRYGTZRYJKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-11-7-12(8-13,5-6-15-11)16-10(3)9(2)14/h9-11,14H,4-7H2,1-3H3.
What are the key properties of 2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile?
2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile has a molecular weight of 227.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile is sourced from PubChem (CID 103376147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).