4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid

C11H14O4 — CID 510863

IUPAC4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid
SMILESCC1=CCC(C(=O)CC(=O)C(=O)O)CC1
InChIInChI=1S/C11H14O4/c1-7-2-4-8(5-3-7)9(12)6-10(13)11(14)15/h2,8H,3-6H2,1H3,(H,14,15)
InChIKeyVHUKLJZUKCDVKQ-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.35
Rot. Bonds4

About 4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid

4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid (PubChem CID 510863) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid
PubChem CID510863
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid
SMILESCC1=CCC(C(=O)CC(=O)C(=O)O)CC1
InChIInChI=1S/C11H14O4/c1-7-2-4-8(5-3-7)9(12)6-10(13)11(14)15/h2,8H,3-6H2,1H3,(H,14,15)
InChIKeyVHUKLJZUKCDVKQ-UHFFFAOYSA-N
XLogP1.35
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid (CID 510863) is 4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid is CC1=CCC(C(=O)CC(=O)C(=O)O)CC1.
What is the InChIKey of 4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid?
The InChIKey is VHUKLJZUKCDVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-7-2-4-8(5-3-7)9(12)6-10(13)11(14)15/h2,8H,3-6H2,1H3,(H,14,15).
What are the key properties of 4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid?
4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid has a molecular weight of 210.23 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohex-3-en-1-yl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 510863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).