2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid

C13H21NO3 — CID 103277344

IUPAC2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid
SMILESCCN(C=O)C(C(=O)O)C1CC(C)=CC(C)C1
InChIInChI=1S/C13H21NO3/c1-4-14(8-15)12(13(16)17)11-6-9(2)5-10(3)7-11/h5,8-9,11-12H,4,6-7H2,1-3H3,(H,16,17)
InChIKeyULFIEJWQHNSCJT-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.91
Rot. Bonds5

About 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid

2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid (PubChem CID 103277344) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid
PubChem CID103277344
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid
SMILESCCN(C=O)C(C(=O)O)C1CC(C)=CC(C)C1
InChIInChI=1S/C13H21NO3/c1-4-14(8-15)12(13(16)17)11-6-9(2)5-10(3)7-11/h5,8-9,11-12H,4,6-7H2,1-3H3,(H,16,17)
InChIKeyULFIEJWQHNSCJT-UHFFFAOYSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-2-[ethyl(formyl)amino]acetic acid
CID 63689813
2-[2-(diethylamino)ethylamino]-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
CID 103277291
2-cyclohex-3-en-1-yl-2-[ethyl(formyl)amino]acetic acid
CID 63689811
2-cyclopropyl-1-(3,5-dimethylcyclohex-3-en-1-yl)ethanol
CID 103277720
2-(4-tert-butylcyclohexyl)-2-[ethyl(formyl)amino]acetic acid
CID 113428532
2-(benzylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
CID 103277271
2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
CID 103277729
2-[ethyl(formyl)amino]-2-(oxan-3-yl)acetic acid
CID 63740599
1-(3,5-dimethylcyclohex-3-en-1-yl)pentan-1-ol
CID 103277568
3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid
CID 103277816
1-(3,5-dimethylcyclohex-3-en-1-yl)-2,2-dimethylpropan-1-ol
CID 103277645
3-amino-1-(3,5-dimethylcyclohex-3-en-1-yl)propan-1-ol
CID 103277877

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid?
The IUPAC name of 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid (CID 103277344) is 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid.
What is the SMILES notation for 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid?
The canonical SMILES for 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid is CCN(C=O)C(C(=O)O)C1CC(C)=CC(C)C1.
What is the InChIKey of 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid?
The InChIKey is ULFIEJWQHNSCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-14(8-15)12(13(16)17)11-6-9(2)5-10(3)7-11/h5,8-9,11-12H,4,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid?
2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid has a molecular weight of 239.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-[ethyl(formyl)amino]acetic acid is sourced from PubChem (CID 103277344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).