2-[[4-(diethylamino)cyclohexyl]methyl]prop-2-enoic acid

C14H25NO2 — CID 57226715

IUPAC2-[[4-(diethylamino)cyclohexyl]methyl]prop-2-enoic acid
SMILESC=C(CC1CCC(N(CC)CC)CC1)C(=O)O
InChIInChI=1S/C14H25NO2/c1-4-15(5-2)13-8-6-12(7-9-13)10-11(3)14(16)17/h12-13H,3-10H2,1-2H3,(H,16,17)
InChIKeyKTKCERATZIZJLM-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.92
Rot. Bonds6

About 2-[[4-(diethylamino)cyclohexyl]methyl]prop-2-enoic acid

2-[[4-(diethylamino)cyclohexyl]methyl]prop-2-enoic acid (PubChem CID 57226715) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-[[4-(diethylamino)cyclohexyl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[4-(diethylamino)cyclohexyl]methyl]prop-2-enoic acid
PubChem CID57226715
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2-[[4-(diethylamino)cyclohexyl]methyl]prop-2-enoic acid
SMILESC=C(CC1CCC(N(CC)CC)CC1)C(=O)O
InChIInChI=1S/C14H25NO2/c1-4-15(5-2)13-8-6-12(7-9-13)10-11(3)14(16)17/h12-13H,3-10H2,1-2H3,(H,16,17)
InChIKeyKTKCERATZIZJLM-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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 2-[[4-(diethylamino)cyclohexyl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[4-(diethylamino)cyclohexyl]methyl]prop-2-enoic acid (CID 57226715) is 2-[[4-(diethylamino)cyclohexyl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[4-(diethylamino)cyclohexyl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[4-(diethylamino)cyclohexyl]methyl]prop-2-enoic acid is C=C(CC1CCC(N(CC)CC)CC1)C(=O)O.
What is the InChIKey of 2-[[4-(diethylamino)cyclohexyl]methyl]prop-2-enoic acid?
The InChIKey is KTKCERATZIZJLM-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/h12-13H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 2-[[4-(diethylamino)cyclohexyl]methyl]prop-2-enoic acid?
2-[[4-(diethylamino)cyclohexyl]methyl]prop-2-enoic acid has a molecular weight of 239.36 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)cyclohexyl]methyl]prop-2-enoic acid is sourced from PubChem (CID 57226715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).