2,2-ditert-butylpropanedioic acid;propanedioic acid

C14H24O8 — CID 160545012

IUPAC2,2-ditert-butylpropanedioic acid;propanedioic acid
SMILESCC(C)(C)C(C(=O)O)(C(=O)O)C(C)(C)C.O=C(O)CC(=O)O
InChIInChI=1S/C11H20O4.C3H4O4/c1-9(2,3)11(7(12)13,8(14)15)10(4,5)6;4-2(5)1-3(6)7/h1-6H3,(H,12,13)(H,14,15);1H2,(H,4,5)(H,6,7)
InChIKeyQXHPBPJQMPHCKH-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.78
Rot. Bonds4

About 2,2-ditert-butylpropanedioic acid;propanedioic acid

2,2-ditert-butylpropanedioic acid;propanedioic acid (PubChem CID 160545012) has the molecular formula C14H24O8 and a molecular weight of 320.34 g/mol. Its IUPAC name is 2,2-ditert-butylpropanedioic acid;propanedioic acid.

Molecular Properties

Compound Name2,2-ditert-butylpropanedioic acid;propanedioic acid
PubChem CID160545012
Molecular FormulaC14H24O8
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Name2,2-ditert-butylpropanedioic acid;propanedioic acid
SMILESCC(C)(C)C(C(=O)O)(C(=O)O)C(C)(C)C.O=C(O)CC(=O)O
InChIInChI=1S/C11H20O4.C3H4O4/c1-9(2,3)11(7(12)13,8(14)15)10(4,5)6;4-2(5)1-3(6)7/h1-6H3,(H,12,13)(H,14,15);1H2,(H,4,5)(H,6,7)
InChIKeyQXHPBPJQMPHCKH-UHFFFAOYSA-N
XLogP1.78
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.78
H-Bond Donors ≤ 54
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 2,2-ditert-butylpropanedioic acid;propanedioic acid?
The IUPAC name of 2,2-ditert-butylpropanedioic acid;propanedioic acid (CID 160545012) is 2,2-ditert-butylpropanedioic acid;propanedioic acid.
What is the SMILES notation for 2,2-ditert-butylpropanedioic acid;propanedioic acid?
The canonical SMILES for 2,2-ditert-butylpropanedioic acid;propanedioic acid is CC(C)(C)C(C(=O)O)(C(=O)O)C(C)(C)C.O=C(O)CC(=O)O.
What is the InChIKey of 2,2-ditert-butylpropanedioic acid;propanedioic acid?
The InChIKey is QXHPBPJQMPHCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4.C3H4O4/c1-9(2,3)11(7(12)13,8(14)15)10(4,5)6;4-2(5)1-3(6)7/h1-6H3,(H,12,13)(H,14,15);1H2,(H,4,5)(H,6,7).
What are the key properties of 2,2-ditert-butylpropanedioic acid;propanedioic acid?
2,2-ditert-butylpropanedioic acid;propanedioic acid has a molecular weight of 320.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-ditert-butylpropanedioic acid;propanedioic acid is sourced from PubChem (CID 160545012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).