4-[(3-methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid

C13H23NO2 — CID 104964058

IUPAC4-[(3-methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)CCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23NO2/c1-10(2)7-8-14-9-11-3-5-12(6-4-11)13(15)16/h11-12,14H,1,3-9H2,2H3,(H,15,16)
InChIKeyWJYNLZYEYGKIQE-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.43
Rot. Bonds6

About 4-[(3-methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid

4-[(3-methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 104964058) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-[(3-methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID104964058
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-[(3-methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)CCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23NO2/c1-10(2)7-8-14-9-11-3-5-12(6-4-11)13(15)16/h11-12,14H,1,3-9H2,2H3,(H,15,16)
InChIKeyWJYNLZYEYGKIQE-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid (CID 104964058) is 4-[(3-methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid is C=C(C)CCNCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(3-methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WJYNLZYEYGKIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(2)7-8-14-9-11-3-5-12(6-4-11)13(15)16/h11-12,14H,1,3-9H2,2H3,(H,15,16).
What are the key properties of 4-[(3-methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(3-methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 225.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylbut-3-enylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104964058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).