3-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid

C14H25NO2 — CID 54187054

IUPAC3-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid
SMILESCCN(CC)C1CCC(C=C(C)C(=O)O)CC1
InChIInChI=1S/C14H25NO2/c1-4-15(5-2)13-8-6-12(7-9-13)10-11(3)14(16)17/h10,12-13H,4-9H2,1-3H3,(H,16,17)
InChIKeyPFUPYURTUIAXRQ-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.92
Rot. Bonds5

About 3-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid

3-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid (PubChem CID 54187054) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid
PubChem CID54187054
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name3-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid
SMILESCCN(CC)C1CCC(C=C(C)C(=O)O)CC1
InChIInChI=1S/C14H25NO2/c1-4-15(5-2)13-8-6-12(7-9-13)10-11(3)14(16)17/h10,12-13H,4-9H2,1-3H3,(H,16,17)
InChIKeyPFUPYURTUIAXRQ-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.92
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-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid (CID 54187054) is 3-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid is CCN(CC)C1CCC(C=C(C)C(=O)O)CC1.
What is the InChIKey of 3-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid?
The InChIKey is PFUPYURTUIAXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-4-15(5-2)13-8-6-12(7-9-13)10-11(3)14(16)17/h10,12-13H,4-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid?
3-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid has a molecular weight of 239.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)cyclohexyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 54187054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).