cycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid

C16H18O6 — CID 174411141

IUPACcycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.O=C1CCCCCC1=O
InChIInChI=1S/C9H8O4.C7H10O2/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;8-6-4-2-1-3-5-7(6)9/h2-4H,1H3,(H,10,11)(H,12,13);1-5H2
InChIKeyIRZAHSFCZTVRNP-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.48
Rot. Bonds2

About cycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid

cycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174411141) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is cycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namecycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid
PubChem CID174411141
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Namecycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.O=C1CCCCCC1=O
InChIInChI=1S/C9H8O4.C7H10O2/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;8-6-4-2-1-3-5-7(6)9/h2-4H,1H3,(H,10,11)(H,12,13);1-5H2
InChIKeyIRZAHSFCZTVRNP-UHFFFAOYSA-N
XLogP2.48
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of cycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid (CID 174411141) is cycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for cycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for cycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid is Cc1cc(C(=O)O)cc(C(=O)O)c1.O=C1CCCCCC1=O.
What is the InChIKey of cycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is IRZAHSFCZTVRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C7H10O2/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;8-6-4-2-1-3-5-7(6)9/h2-4H,1H3,(H,10,11)(H,12,13);1-5H2.
What are the key properties of cycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid?
cycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 306.31 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptane-1,2-dione;5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174411141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).