2-[4-(but-3-enoylamino)cyclohexyl]acetic acid

C12H19NO3 — CID 10537180

IUPAC2-[4-(but-3-enoylamino)cyclohexyl]acetic acid
SMILESC=CCC(=O)NC1CCC(CC(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-2-3-11(14)13-10-6-4-9(5-7-10)8-12(15)16/h2,9-10H,1,3-8H2,(H,13,14)(H,15,16)
InChIKeyQJOJKWKIOIEMJD-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds5

About 2-[4-(but-3-enoylamino)cyclohexyl]acetic acid

2-[4-(but-3-enoylamino)cyclohexyl]acetic acid (PubChem CID 10537180) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[4-(but-3-enoylamino)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-(but-3-enoylamino)cyclohexyl]acetic acid
PubChem CID10537180
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[4-(but-3-enoylamino)cyclohexyl]acetic acid
SMILESC=CCC(=O)NC1CCC(CC(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-2-3-11(14)13-10-6-4-9(5-7-10)8-12(15)16/h2,9-10H,1,3-8H2,(H,13,14)(H,15,16)
InChIKeyQJOJKWKIOIEMJD-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-cyclohexyl-3-(cyclopent-3-ene-1-carbonylamino)propanoic acid
CID 164640817
2-(4-Acetamidocyclohexyl)acetic acid
CID 300538
N-cyclohexyl-4-methylpimelamic acid
CID 129804538
(2S,3S)-3-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
CID 101762157
2-(Allylcarbamoyl)cyclohexanecarboxylic acid
CID 350792
3-(trans-4-Acetylaminocyclohexyl)propionic acid
CID 18946163
4-[[[(E)-tetradec-9-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 21470566
(2S)-2-cyclohexyl-2-(hept-6-enylamino)acetic acid
CID 44221526
4-[(Octadeca-9,12-dienoylamino)methyl]cyclohexane-1-carboxylic acid
CID 53703662
4-[(Octadec-9-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 53720240
4-[(Tetradec-9-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 54179427
4-[(Octadeca-9,12,15-trienoylamino)methyl]cyclohexane-1-carboxylic acid
CID 54386904

Frequently Asked Questions

What is the IUPAC name of 2-[4-(but-3-enoylamino)cyclohexyl]acetic acid?
The IUPAC name of 2-[4-(but-3-enoylamino)cyclohexyl]acetic acid (CID 10537180) is 2-[4-(but-3-enoylamino)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-(but-3-enoylamino)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-(but-3-enoylamino)cyclohexyl]acetic acid is C=CCC(=O)NC1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(but-3-enoylamino)cyclohexyl]acetic acid?
The InChIKey is QJOJKWKIOIEMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-11(14)13-10-6-4-9(5-7-10)8-12(15)16/h2,9-10H,1,3-8H2,(H,13,14)(H,15,16).
What are the key properties of 2-[4-(but-3-enoylamino)cyclohexyl]acetic acid?
2-[4-(but-3-enoylamino)cyclohexyl]acetic acid has a molecular weight of 225.29 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(but-3-enoylamino)cyclohexyl]acetic acid is sourced from PubChem (CID 10537180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).