4-[(2-cyclohexylideneacetyl)amino]butanoic acid

C12H19NO3 — CID 115729612

IUPAC4-[(2-cyclohexylideneacetyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C=C1CCCCC1
InChIInChI=1S/C12H19NO3/c14-11(13-8-4-7-12(15)16)9-10-5-2-1-3-6-10/h9H,1-8H2,(H,13,14)(H,15,16)
InChIKeyHAEYCWAEZGZRNI-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.86
Rot. Bonds5

About 4-[(2-cyclohexylideneacetyl)amino]butanoic acid

4-[(2-cyclohexylideneacetyl)amino]butanoic acid (PubChem CID 115729612) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[(2-cyclohexylideneacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-cyclohexylideneacetyl)amino]butanoic acid
PubChem CID115729612
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[(2-cyclohexylideneacetyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C=C1CCCCC1
InChIInChI=1S/C12H19NO3/c14-11(13-8-4-7-12(15)16)9-10-5-2-1-3-6-10/h9H,1-8H2,(H,13,14)(H,15,16)
InChIKeyHAEYCWAEZGZRNI-UHFFFAOYSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[2-[(2-cyclohexylideneacetyl)amino]ethyl]acetamide
CID 108921914
2-cyclooctylideneacetic acid
CID 10442086
4-[[(2E)-penta-2,4-dienoyl]amino]butanoic acid
CID 145386687
4-[(1-hydroxycycloheptyl)methylcarbamoylamino]butanoic acid
CID 122023208
15-(prop-2-enoylamino)pentadecanoic acid
CID 71528159
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
N-(2-fluoroethyl)-2-(oxan-4-ylidene)acetamide
CID 130650583
4-[(5-hydroxy-3-methylpent-2-enoyl)amino]butanoic acid
CID 85353016
19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid
CID 88731152
CID 131887558
CID 131887558
7-[[(Z)-3-carboxyprop-2-enoyl]amino]heptanoic acid
CID 10776610
4-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid
CID 139516844

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclohexylideneacetyl)amino]butanoic acid?
The IUPAC name of 4-[(2-cyclohexylideneacetyl)amino]butanoic acid (CID 115729612) is 4-[(2-cyclohexylideneacetyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-cyclohexylideneacetyl)amino]butanoic acid?
The canonical SMILES for 4-[(2-cyclohexylideneacetyl)amino]butanoic acid is O=C(O)CCCNC(=O)C=C1CCCCC1.
What is the InChIKey of 4-[(2-cyclohexylideneacetyl)amino]butanoic acid?
The InChIKey is HAEYCWAEZGZRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c14-11(13-8-4-7-12(15)16)9-10-5-2-1-3-6-10/h9H,1-8H2,(H,13,14)(H,15,16).
What are the key properties of 4-[(2-cyclohexylideneacetyl)amino]butanoic acid?
4-[(2-cyclohexylideneacetyl)amino]butanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclohexylideneacetyl)amino]butanoic acid is sourced from PubChem (CID 115729612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).