2-[1-ethoxycarbonyl-4-(2-methylpropyl)-2-oxocyclohex-3-en-1-yl]propanoic acid

C16H24O5 — CID 21454182

IUPAC2-[1-ethoxycarbonyl-4-(2-methylpropyl)-2-oxocyclohex-3-en-1-yl]propanoic acid
SMILESCCOC(=O)C1(C(C)C(=O)O)CCC(CC(C)C)=CC1=O
InChIInChI=1S/C16H24O5/c1-5-21-15(20)16(11(4)14(18)19)7-6-12(8-10(2)3)9-13(16)17/h9-11H,5-8H2,1-4H3,(H,18,19)
InChIKeyRVDOFGFXOGICEQ-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.59
Rot. Bonds6

About 2-[1-ethoxycarbonyl-4-(2-methylpropyl)-2-oxocyclohex-3-en-1-yl]propanoic acid

2-[1-ethoxycarbonyl-4-(2-methylpropyl)-2-oxocyclohex-3-en-1-yl]propanoic acid (PubChem CID 21454182) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-[1-ethoxycarbonyl-4-(2-methylpropyl)-2-oxocyclohex-3-en-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-ethoxycarbonyl-4-(2-methylpropyl)-2-oxocyclohex-3-en-1-yl]propanoic acid
PubChem CID21454182
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-[1-ethoxycarbonyl-4-(2-methylpropyl)-2-oxocyclohex-3-en-1-yl]propanoic acid
SMILESCCOC(=O)C1(C(C)C(=O)O)CCC(CC(C)C)=CC1=O
InChIInChI=1S/C16H24O5/c1-5-21-15(20)16(11(4)14(18)19)7-6-12(8-10(2)3)9-13(16)17/h9-11H,5-8H2,1-4H3,(H,18,19)
InChIKeyRVDOFGFXOGICEQ-UHFFFAOYSA-N
XLogP2.59
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethoxycarbonyl-4-(2-methylpropyl)-2-oxocyclohex-3-en-1-yl]propanoic acid?
The IUPAC name of 2-[1-ethoxycarbonyl-4-(2-methylpropyl)-2-oxocyclohex-3-en-1-yl]propanoic acid (CID 21454182) is 2-[1-ethoxycarbonyl-4-(2-methylpropyl)-2-oxocyclohex-3-en-1-yl]propanoic acid.
What is the SMILES notation for 2-[1-ethoxycarbonyl-4-(2-methylpropyl)-2-oxocyclohex-3-en-1-yl]propanoic acid?
The canonical SMILES for 2-[1-ethoxycarbonyl-4-(2-methylpropyl)-2-oxocyclohex-3-en-1-yl]propanoic acid is CCOC(=O)C1(C(C)C(=O)O)CCC(CC(C)C)=CC1=O.
What is the InChIKey of 2-[1-ethoxycarbonyl-4-(2-methylpropyl)-2-oxocyclohex-3-en-1-yl]propanoic acid?
The InChIKey is RVDOFGFXOGICEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-5-21-15(20)16(11(4)14(18)19)7-6-12(8-10(2)3)9-13(16)17/h9-11H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 2-[1-ethoxycarbonyl-4-(2-methylpropyl)-2-oxocyclohex-3-en-1-yl]propanoic acid?
2-[1-ethoxycarbonyl-4-(2-methylpropyl)-2-oxocyclohex-3-en-1-yl]propanoic acid has a molecular weight of 296.36 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethoxycarbonyl-4-(2-methylpropyl)-2-oxocyclohex-3-en-1-yl]propanoic acid is sourced from PubChem (CID 21454182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).