2-[4-acetyl-4-(dicarboxymethyl)cyclohexyl]propanedioic acid

C14H18O9 — CID 174248688

IUPAC2-[4-acetyl-4-(dicarboxymethyl)cyclohexyl]propanedioic acid
SMILESCC(=O)C1(C(C(=O)O)C(=O)O)CCC(C(C(=O)O)C(=O)O)CC1
InChIInChI=1S/C14H18O9/c1-6(15)14(9(12(20)21)13(22)23)4-2-7(3-5-14)8(10(16)17)11(18)19/h7-9H,2-5H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyRRTIFXBTJVOPKB-UHFFFAOYSA-N
MW330.29 g/mol
LogP0.32
Rot. Bonds7

About 2-[4-acetyl-4-(dicarboxymethyl)cyclohexyl]propanedioic acid

2-[4-acetyl-4-(dicarboxymethyl)cyclohexyl]propanedioic acid (PubChem CID 174248688) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-[4-acetyl-4-(dicarboxymethyl)cyclohexyl]propanedioic acid.

Molecular Properties

Compound Name2-[4-acetyl-4-(dicarboxymethyl)cyclohexyl]propanedioic acid
PubChem CID174248688
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Name2-[4-acetyl-4-(dicarboxymethyl)cyclohexyl]propanedioic acid
SMILESCC(=O)C1(C(C(=O)O)C(=O)O)CCC(C(C(=O)O)C(=O)O)CC1
InChIInChI=1S/C14H18O9/c1-6(15)14(9(12(20)21)13(22)23)4-2-7(3-5-14)8(10(16)17)11(18)19/h7-9H,2-5H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyRRTIFXBTJVOPKB-UHFFFAOYSA-N
XLogP0.32
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[4-acetyl-4-(dicarboxymethyl)cyclohexyl]propanedioic acid?
The IUPAC name of 2-[4-acetyl-4-(dicarboxymethyl)cyclohexyl]propanedioic acid (CID 174248688) is 2-[4-acetyl-4-(dicarboxymethyl)cyclohexyl]propanedioic acid.
What is the SMILES notation for 2-[4-acetyl-4-(dicarboxymethyl)cyclohexyl]propanedioic acid?
The canonical SMILES for 2-[4-acetyl-4-(dicarboxymethyl)cyclohexyl]propanedioic acid is CC(=O)C1(C(C(=O)O)C(=O)O)CCC(C(C(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-[4-acetyl-4-(dicarboxymethyl)cyclohexyl]propanedioic acid?
The InChIKey is RRTIFXBTJVOPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O9/c1-6(15)14(9(12(20)21)13(22)23)4-2-7(3-5-14)8(10(16)17)11(18)19/h7-9H,2-5H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[4-acetyl-4-(dicarboxymethyl)cyclohexyl]propanedioic acid?
2-[4-acetyl-4-(dicarboxymethyl)cyclohexyl]propanedioic acid has a molecular weight of 330.29 g/mol, XLogP of 0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyl-4-(dicarboxymethyl)cyclohexyl]propanedioic acid is sourced from PubChem (CID 174248688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).