2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid

C13H23NO2 — CID 79285257

IUPAC2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C1CCC(C)(C)CC1
InChIInChI=1S/C13H23NO2/c1-4-9-14(10-12(15)16)11-5-7-13(2,3)8-6-11/h4,11H,1,5-10H2,2-3H3,(H,15,16)
InChIKeyPNGSMJDZYFRDKS-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.53
Rot. Bonds5

About 2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid

2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid (PubChem CID 79285257) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid
PubChem CID79285257
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C1CCC(C)(C)CC1
InChIInChI=1S/C13H23NO2/c1-4-9-14(10-12(15)16)11-5-7-13(2,3)8-6-11/h4,11H,1,5-10H2,2-3H3,(H,15,16)
InChIKeyPNGSMJDZYFRDKS-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5,5-dimethylthian-3-yl)-prop-2-enylamino]acetic acid
CID 79947495
2-[(3,3-dimethylcyclopentyl)-ethylamino]acetic acid
CID 80698921
2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(prop-2-enyl)amino]acetic acid
CID 79901710
2-[(3,3-dimethylcyclopentyl)-propylamino]acetic acid
CID 80699036
2-[(2-hydroxycycloheptyl)-prop-2-enylamino]acetic acid
CID 79275648
2-[(2-methoxycyclohexyl)-prop-2-enylamino]acetic acid
CID 106874536
2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid
CID 79276623
2-[[(E)-but-2-enyl]-cyclopentylamino]acetic acid
CID 60835424
2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid
CID 79285353
2-[3-chloroprop-2-enyl(cyclopropyl)amino]acetic acid
CID 76882259
3-[cyclohexyl(prop-2-enyl)amino]propanoic acid
CID 82327969
2-[1-azabicyclo[3.2.1]octan-4-yl(prop-2-enyl)amino]acetic acid
CID 105366214

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid (CID 79285257) is 2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C1CCC(C)(C)CC1.
What is the InChIKey of 2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid?
The InChIKey is PNGSMJDZYFRDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-9-14(10-12(15)16)11-5-7-13(2,3)8-6-11/h4,11H,1,5-10H2,2-3H3,(H,15,16).
What are the key properties of 2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid?
2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid has a molecular weight of 225.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylcyclohexyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79285257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).