2-[1-(pent-4-enoylamino)cyclohexyl]acetic acid

C13H21NO3 — CID 64670384

IUPAC2-[1-(pent-4-enoylamino)cyclohexyl]acetic acid
SMILESC=CCCC(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H21NO3/c1-2-3-7-11(15)14-13(10-12(16)17)8-5-4-6-9-13/h2H,1,3-10H2,(H,14,15)(H,16,17)
InChIKeyLMCUKHGZTDZQJC-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.25
Rot. Bonds6

About 2-[1-(pent-4-enoylamino)cyclohexyl]acetic acid

2-[1-(pent-4-enoylamino)cyclohexyl]acetic acid (PubChem CID 64670384) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[1-(pent-4-enoylamino)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(pent-4-enoylamino)cyclohexyl]acetic acid
PubChem CID64670384
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[1-(pent-4-enoylamino)cyclohexyl]acetic acid
SMILESC=CCCC(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H21NO3/c1-2-3-7-11(15)14-13(10-12(16)17)8-5-4-6-9-13/h2H,1,3-10H2,(H,14,15)(H,16,17)
InChIKeyLMCUKHGZTDZQJC-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(pent-4-enoylamino)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(pent-4-enoylamino)cyclohexyl]acetic acid (CID 64670384) is 2-[1-(pent-4-enoylamino)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(pent-4-enoylamino)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(pent-4-enoylamino)cyclohexyl]acetic acid is C=CCCC(=O)NC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-(pent-4-enoylamino)cyclohexyl]acetic acid?
The InChIKey is LMCUKHGZTDZQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-3-7-11(15)14-13(10-12(16)17)8-5-4-6-9-13/h2H,1,3-10H2,(H,14,15)(H,16,17).
What are the key properties of 2-[1-(pent-4-enoylamino)cyclohexyl]acetic acid?
2-[1-(pent-4-enoylamino)cyclohexyl]acetic acid has a molecular weight of 239.31 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(pent-4-enoylamino)cyclohexyl]acetic acid is sourced from PubChem (CID 64670384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).