3-cyclohexyl-3-(dimethylamino)-2-methylprop-2-enoic acid

C12H21NO2 — CID 66606825

IUPAC3-cyclohexyl-3-(dimethylamino)-2-methylprop-2-enoic acid
SMILESCC(C(=O)O)=C(C1CCCCC1)N(C)C
InChIInChI=1S/C12H21NO2/c1-9(12(14)15)11(13(2)3)10-7-5-4-6-8-10/h10H,4-8H2,1-3H3,(H,14,15)
InChIKeyRQXANIIWOPAYKW-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.49
Rot. Bonds3

About 3-cyclohexyl-3-(dimethylamino)-2-methylprop-2-enoic acid

3-cyclohexyl-3-(dimethylamino)-2-methylprop-2-enoic acid (PubChem CID 66606825) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-cyclohexyl-3-(dimethylamino)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-(dimethylamino)-2-methylprop-2-enoic acid
PubChem CID66606825
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-cyclohexyl-3-(dimethylamino)-2-methylprop-2-enoic acid
SMILESCC(C(=O)O)=C(C1CCCCC1)N(C)C
InChIInChI=1S/C12H21NO2/c1-9(12(14)15)11(13(2)3)10-7-5-4-6-8-10/h10H,4-8H2,1-3H3,(H,14,15)
InChIKeyRQXANIIWOPAYKW-UHFFFAOYSA-N
XLogP2.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-(dimethylamino)-2-methylprop-2-enoic acid?
The IUPAC name of 3-cyclohexyl-3-(dimethylamino)-2-methylprop-2-enoic acid (CID 66606825) is 3-cyclohexyl-3-(dimethylamino)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-cyclohexyl-3-(dimethylamino)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-cyclohexyl-3-(dimethylamino)-2-methylprop-2-enoic acid is CC(C(=O)O)=C(C1CCCCC1)N(C)C.
What is the InChIKey of 3-cyclohexyl-3-(dimethylamino)-2-methylprop-2-enoic acid?
The InChIKey is RQXANIIWOPAYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(12(14)15)11(13(2)3)10-7-5-4-6-8-10/h10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 3-cyclohexyl-3-(dimethylamino)-2-methylprop-2-enoic acid?
3-cyclohexyl-3-(dimethylamino)-2-methylprop-2-enoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-(dimethylamino)-2-methylprop-2-enoic acid is sourced from PubChem (CID 66606825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).