4-(cyclopropanecarbonyl)-1-(2-methylpropyl)-3,5-dioxocyclohexane-1-carboxylic acid

C15H20O5 — CID 57142013

IUPAC4-(cyclopropanecarbonyl)-1-(2-methylpropyl)-3,5-dioxocyclohexane-1-carboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(=O)C(C(=O)C2CC2)C(=O)C1
InChIInChI=1S/C15H20O5/c1-8(2)5-15(14(19)20)6-10(16)12(11(17)7-15)13(18)9-3-4-9/h8-9,12H,3-7H2,1-2H3,(H,19,20)
InChIKeyGAORVIHXBVNHRP-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.63
Rot. Bonds5

About 4-(cyclopropanecarbonyl)-1-(2-methylpropyl)-3,5-dioxocyclohexane-1-carboxylic acid

4-(cyclopropanecarbonyl)-1-(2-methylpropyl)-3,5-dioxocyclohexane-1-carboxylic acid (PubChem CID 57142013) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-(cyclopropanecarbonyl)-1-(2-methylpropyl)-3,5-dioxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopropanecarbonyl)-1-(2-methylpropyl)-3,5-dioxocyclohexane-1-carboxylic acid
PubChem CID57142013
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name4-(cyclopropanecarbonyl)-1-(2-methylpropyl)-3,5-dioxocyclohexane-1-carboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(=O)C(C(=O)C2CC2)C(=O)C1
InChIInChI=1S/C15H20O5/c1-8(2)5-15(14(19)20)6-10(16)12(11(17)7-15)13(18)9-3-4-9/h8-9,12H,3-7H2,1-2H3,(H,19,20)
InChIKeyGAORVIHXBVNHRP-UHFFFAOYSA-N
XLogP1.63
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.63
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 4-(cyclopropanecarbonyl)-1-(2-methylpropyl)-3,5-dioxocyclohexane-1-carboxylic acid?
The IUPAC name of 4-(cyclopropanecarbonyl)-1-(2-methylpropyl)-3,5-dioxocyclohexane-1-carboxylic acid (CID 57142013) is 4-(cyclopropanecarbonyl)-1-(2-methylpropyl)-3,5-dioxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(cyclopropanecarbonyl)-1-(2-methylpropyl)-3,5-dioxocyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(cyclopropanecarbonyl)-1-(2-methylpropyl)-3,5-dioxocyclohexane-1-carboxylic acid is CC(C)CC1(C(=O)O)CC(=O)C(C(=O)C2CC2)C(=O)C1.
What is the InChIKey of 4-(cyclopropanecarbonyl)-1-(2-methylpropyl)-3,5-dioxocyclohexane-1-carboxylic acid?
The InChIKey is GAORVIHXBVNHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-8(2)5-15(14(19)20)6-10(16)12(11(17)7-15)13(18)9-3-4-9/h8-9,12H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 4-(cyclopropanecarbonyl)-1-(2-methylpropyl)-3,5-dioxocyclohexane-1-carboxylic acid?
4-(cyclopropanecarbonyl)-1-(2-methylpropyl)-3,5-dioxocyclohexane-1-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropanecarbonyl)-1-(2-methylpropyl)-3,5-dioxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 57142013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).