2-propan-2-yl-2-prop-2-enylpropanedioic acid

C9H14O4 — CID 19043596

IUPAC2-propan-2-yl-2-prop-2-enylpropanedioic acid
SMILESC=CCC(C(=O)O)(C(=O)O)C(C)C
InChIInChI=1S/C9H14O4/c1-4-5-9(6(2)3,7(10)11)8(12)13/h4,6H,1,5H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyMORSFNYILHFXPU-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.37
Rot. Bonds5

About 2-propan-2-yl-2-prop-2-enylpropanedioic acid

2-propan-2-yl-2-prop-2-enylpropanedioic acid (PubChem CID 19043596) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-propan-2-yl-2-prop-2-enylpropanedioic acid.

Molecular Properties

Compound Name2-propan-2-yl-2-prop-2-enylpropanedioic acid
PubChem CID19043596
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-propan-2-yl-2-prop-2-enylpropanedioic acid
SMILESC=CCC(C(=O)O)(C(=O)O)C(C)C
InChIInChI=1S/C9H14O4/c1-4-5-9(6(2)3,7(10)11)8(12)13/h4,6H,1,5H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyMORSFNYILHFXPU-UHFFFAOYSA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-2-prop-2-enylpropanedioic acid?
The IUPAC name of 2-propan-2-yl-2-prop-2-enylpropanedioic acid (CID 19043596) is 2-propan-2-yl-2-prop-2-enylpropanedioic acid.
What is the SMILES notation for 2-propan-2-yl-2-prop-2-enylpropanedioic acid?
The canonical SMILES for 2-propan-2-yl-2-prop-2-enylpropanedioic acid is C=CCC(C(=O)O)(C(=O)O)C(C)C.
What is the InChIKey of 2-propan-2-yl-2-prop-2-enylpropanedioic acid?
The InChIKey is MORSFNYILHFXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-9(6(2)3,7(10)11)8(12)13/h4,6H,1,5H2,2-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-propan-2-yl-2-prop-2-enylpropanedioic acid?
2-propan-2-yl-2-prop-2-enylpropanedioic acid has a molecular weight of 186.21 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-2-prop-2-enylpropanedioic acid is sourced from PubChem (CID 19043596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).