1-(but-2-enoylamino)-3-methylcyclohexane-1-carboxylic acid

C12H19NO3 — CID 61290325

IUPAC1-(but-2-enoylamino)-3-methylcyclohexane-1-carboxylic acid
SMILESCC=CC(=O)NC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C12H19NO3/c1-3-5-10(14)13-12(11(15)16)7-4-6-9(2)8-12/h3,5,9H,4,6-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyOBRIJUXGRVGYHH-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds3

About 1-(but-2-enoylamino)-3-methylcyclohexane-1-carboxylic acid

1-(but-2-enoylamino)-3-methylcyclohexane-1-carboxylic acid (PubChem CID 61290325) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-(but-2-enoylamino)-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(but-2-enoylamino)-3-methylcyclohexane-1-carboxylic acid
PubChem CID61290325
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-(but-2-enoylamino)-3-methylcyclohexane-1-carboxylic acid
SMILESCC=CC(=O)NC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C12H19NO3/c1-3-5-10(14)13-12(11(15)16)7-4-6-9(2)8-12/h3,5,9H,4,6-8H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyOBRIJUXGRVGYHH-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
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 1-(but-2-enoylamino)-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(but-2-enoylamino)-3-methylcyclohexane-1-carboxylic acid (CID 61290325) is 1-(but-2-enoylamino)-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(but-2-enoylamino)-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(but-2-enoylamino)-3-methylcyclohexane-1-carboxylic acid is CC=CC(=O)NC1(C(=O)O)CCCC(C)C1.
What is the InChIKey of 1-(but-2-enoylamino)-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is OBRIJUXGRVGYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-5-10(14)13-12(11(15)16)7-4-6-9(2)8-12/h3,5,9H,4,6-8H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 1-(but-2-enoylamino)-3-methylcyclohexane-1-carboxylic acid?
1-(but-2-enoylamino)-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-2-enoylamino)-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61290325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).