2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid

C17H25NO7 — CID 158212915

IUPAC2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid
SMILESNCC(=O)O.O=C(O)CCC1=CC(=O)CCC1.O=C1CCCC(=O)C1
InChIInChI=1S/C9H12O3.C6H8O2.C2H5NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12;7-5-2-1-3-6(8)4-5;3-1-2(4)5/h6H,1-5H2,(H,11,12);1-4H2;1,3H2,(H,4,5)
InChIKeyGCHGQOQEOZKKGD-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.26
Rot. Bonds4

About 2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid

2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid (PubChem CID 158212915) has the molecular formula C17H25NO7 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid.

Molecular Properties

Compound Name2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid
PubChem CID158212915
Molecular FormulaC17H25NO7
Molecular Weight355.39 g/mol
Exact Mass355.16
IUPAC Name2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid
SMILESNCC(=O)O.O=C(O)CCC1=CC(=O)CCC1.O=C1CCCC(=O)C1
InChIInChI=1S/C9H12O3.C6H8O2.C2H5NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12;7-5-2-1-3-6(8)4-5;3-1-2(4)5/h6H,1-5H2,(H,11,12);1-4H2;1,3H2,(H,4,5)
InChIKeyGCHGQOQEOZKKGD-UHFFFAOYSA-N
XLogP1.26
TPSA151.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid with MolForge

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Related Compounds

7-(3-oxocyclopenten-1-yl)heptanoic acid
CID 22444568
3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid
CID 91518044
3-[2-(1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 10921454
3-nonadecylcyclohex-2-en-1-one
CID 71332898
3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one
CID 11565035
3-cyclotetradeca-1,3-dien-1-ylpropanoic acid
CID 70614861
cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate
CID 159024647
3-(2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 12646159
3-dodecylcyclohept-2-en-1-one
CID 107382706
3-(2-thiophen-2-ylethyl)cyclohex-2-en-1-one
CID 65172195
3-cyclohexa-1,4-dien-1-ylpropanoic acid
CID 10986432
ethyl 2-(3,5-dioxocyclohepten-1-yl)acetate
CID 44632466

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid?
The IUPAC name of 2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid (CID 158212915) is 2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid.
What is the SMILES notation for 2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid?
The canonical SMILES for 2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid is NCC(=O)O.O=C(O)CCC1=CC(=O)CCC1.O=C1CCCC(=O)C1.
What is the InChIKey of 2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid?
The InChIKey is GCHGQOQEOZKKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.C6H8O2.C2H5NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12;7-5-2-1-3-6(8)4-5;3-1-2(4)5/h6H,1-5H2,(H,11,12);1-4H2;1,3H2,(H,4,5).
What are the key properties of 2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid?
2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid has a molecular weight of 355.39 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;cyclohexane-1,3-dione;3-(3-oxocyclohexen-1-yl)propanoic acid is sourced from PubChem (CID 158212915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).