4-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylic acid

C12H19NO3 — CID 60809020

IUPAC4-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)=CC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-8(2)7-11(14)13-10-5-3-9(4-6-10)12(15)16/h7,9-10H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyOUVDDEBNHYQWRL-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds3

About 4-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylic acid

4-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylic acid (PubChem CID 60809020) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylic acid
PubChem CID60809020
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)=CC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-8(2)7-11(14)13-10-5-3-9(4-6-10)12(15)16/h7,9-10H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyOUVDDEBNHYQWRL-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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Related Compounds

4-Acetamidocyclohexane-1-carboxylic acid
CID 14788214
4-(2,2-Dimethylbutanoylamino)cyclohexane-1-carboxylic acid
CID 20761304
CID 57880651
CID 57880651
4-(Prop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 60808068
4-(2,2-Dimethylpropanamido)cyclohexane-1-carboxylic acid
CID 60809347
4-(2-Methylpropanoylamino)cyclohexane-1-carboxylic acid
CID 60809665
4-(Propanoylamino)cyclohexane-1-carboxylic acid
CID 60810166
4-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 63266196
4-[[4-Methyl-2-(methyliminomethyl)pent-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 123598621
4-(2-Methylprop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 140509986
4-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]cyclohexane-1-carboxylic acid
CID 142238938
Ethane;4-(methylamino)cyclohexane-1-carboxylic acid;prop-1-ene
CID 143285919

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylic acid (CID 60809020) is 4-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylic acid is CC(C)=CC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is OUVDDEBNHYQWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(2)7-11(14)13-10-5-3-9(4-6-10)12(15)16/h7,9-10H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylic acid?
4-(3-methylbut-2-enoylamino)cyclohexane-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 4-(3-methylbut-2-enoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60809020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).