4-(2-hydroxyethoxy)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile

C12H17NO3 — CID 142407569

IUPAC4-(2-hydroxyethoxy)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1C=C(C#N)C(=O)C(C)(C)C1OCCO
InChIInChI=1S/C12H17NO3/c1-8-6-9(7-13)10(15)12(2,3)11(8)16-5-4-14/h6,8,11,14H,4-5H2,1-3H3
InChIKeyHAKQUWDWUHIOIZ-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.06
Rot. Bonds3

About 4-(2-hydroxyethoxy)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile

4-(2-hydroxyethoxy)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile (PubChem CID 142407569) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile
PubChem CID142407569
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-(2-hydroxyethoxy)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile
SMILESCC1C=C(C#N)C(=O)C(C)(C)C1OCCO
InChIInChI=1S/C12H17NO3/c1-8-6-9(7-13)10(15)12(2,3)11(8)16-5-4-14/h6,8,11,14H,4-5H2,1-3H3
InChIKeyHAKQUWDWUHIOIZ-UHFFFAOYSA-N
XLogP1.06
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 4-(2-hydroxyethoxy)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile (CID 142407569) is 4-(2-hydroxyethoxy)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 4-(2-hydroxyethoxy)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 4-(2-hydroxyethoxy)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile is CC1C=C(C#N)C(=O)C(C)(C)C1OCCO.
What is the InChIKey of 4-(2-hydroxyethoxy)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile?
The InChIKey is HAKQUWDWUHIOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-6-9(7-13)10(15)12(2,3)11(8)16-5-4-14/h6,8,11,14H,4-5H2,1-3H3.
What are the key properties of 4-(2-hydroxyethoxy)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile?
4-(2-hydroxyethoxy)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile has a molecular weight of 223.27 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)-3,5,5-trimethyl-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 142407569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).