2-[1-(but-2-enoylamino)cyclohexyl]acetic acid

C12H19NO3 — CID 77058385

IUPAC2-[1-(but-2-enoylamino)cyclohexyl]acetic acid
SMILESCC=CC(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C12H19NO3/c1-2-6-10(14)13-12(9-11(15)16)7-4-3-5-8-12/h2,6H,3-5,7-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyCDMOKGWULZLPSW-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.86
Rot. Bonds4

About 2-[1-(but-2-enoylamino)cyclohexyl]acetic acid

2-[1-(but-2-enoylamino)cyclohexyl]acetic acid (PubChem CID 77058385) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[1-(but-2-enoylamino)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(but-2-enoylamino)cyclohexyl]acetic acid
PubChem CID77058385
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[1-(but-2-enoylamino)cyclohexyl]acetic acid
SMILESCC=CC(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C12H19NO3/c1-2-6-10(14)13-12(9-11(15)16)7-4-3-5-8-12/h2,6H,3-5,7-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyCDMOKGWULZLPSW-UHFFFAOYSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.86
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 2-[1-(but-2-enoylamino)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(but-2-enoylamino)cyclohexyl]acetic acid (CID 77058385) is 2-[1-(but-2-enoylamino)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(but-2-enoylamino)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(but-2-enoylamino)cyclohexyl]acetic acid is CC=CC(=O)NC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-(but-2-enoylamino)cyclohexyl]acetic acid?
The InChIKey is CDMOKGWULZLPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-6-10(14)13-12(9-11(15)16)7-4-3-5-8-12/h2,6H,3-5,7-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[1-(but-2-enoylamino)cyclohexyl]acetic acid?
2-[1-(but-2-enoylamino)cyclohexyl]acetic acid has a molecular weight of 225.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(but-2-enoylamino)cyclohexyl]acetic acid is sourced from PubChem (CID 77058385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).