2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol

C12H21NO3 — CID 91509042

IUPAC2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol
SMILESCC1CC(C)C(O)C(C)C1.N#CCC(=O)O
InChIInChI=1S/C9H18O.C3H3NO2/c1-6-4-7(2)9(10)8(3)5-6;4-2-1-3(5)6/h6-10H,4-5H2,1-3H3;1H2,(H,5,6)
InChIKeyLFNQWMLWRYSSBK-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.03
Rot. Bonds1

About 2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol

2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol (PubChem CID 91509042) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol
PubChem CID91509042
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol
SMILESCC1CC(C)C(O)C(C)C1.N#CCC(=O)O
InChIInChI=1S/C9H18O.C3H3NO2/c1-6-4-7(2)9(10)8(3)5-6;4-2-1-3(5)6/h6-10H,4-5H2,1-3H3;1H2,(H,5,6)
InChIKeyLFNQWMLWRYSSBK-UHFFFAOYSA-N
XLogP2.03
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol?
The IUPAC name of 2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol (CID 91509042) is 2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol.
What is the SMILES notation for 2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol?
The canonical SMILES for 2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol is CC1CC(C)C(O)C(C)C1.N#CCC(=O)O.
What is the InChIKey of 2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol?
The InChIKey is LFNQWMLWRYSSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C3H3NO2/c1-6-4-7(2)9(10)8(3)5-6;4-2-1-3(5)6/h6-10H,4-5H2,1-3H3;1H2,(H,5,6).
What are the key properties of 2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol?
2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol has a molecular weight of 227.30 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol is sourced from PubChem (CID 91509042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).