(2E)-2-(2,2-dimethylpropylidene)butanedioic acid

C9H14O4 — CID 5362877

IUPAC(2E)-2-(2,2-dimethylpropylidene)butanedioic acid
SMILESCC(C)(C)/C=C(\CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-9(2,3)5-6(8(12)13)4-7(10)11/h5H,4H2,1-3H3,(H,10,11)(H,12,13)/b6-5+
InChIKeyUTAVRWMVAXKFQV-AATRIKPKSA-N
MW186.21 g/mol
LogP1.52
Rot. Bonds3

About (2E)-2-(2,2-dimethylpropylidene)butanedioic acid

(2E)-2-(2,2-dimethylpropylidene)butanedioic acid (PubChem CID 5362877) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (2E)-2-(2,2-dimethylpropylidene)butanedioic acid.

Molecular Properties

Compound Name(2E)-2-(2,2-dimethylpropylidene)butanedioic acid
PubChem CID5362877
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(2E)-2-(2,2-dimethylpropylidene)butanedioic acid
SMILESCC(C)(C)/C=C(\CC(=O)O)C(=O)O
InChIInChI=1S/C9H14O4/c1-9(2,3)5-6(8(12)13)4-7(10)11/h5H,4H2,1-3H3,(H,10,11)(H,12,13)/b6-5+
InChIKeyUTAVRWMVAXKFQV-AATRIKPKSA-N
XLogP1.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2,2-dimethylpropylidene)butanedioic acid?
The IUPAC name of (2E)-2-(2,2-dimethylpropylidene)butanedioic acid (CID 5362877) is (2E)-2-(2,2-dimethylpropylidene)butanedioic acid.
What is the SMILES notation for (2E)-2-(2,2-dimethylpropylidene)butanedioic acid?
The canonical SMILES for (2E)-2-(2,2-dimethylpropylidene)butanedioic acid is CC(C)(C)/C=C(\CC(=O)O)C(=O)O.
What is the InChIKey of (2E)-2-(2,2-dimethylpropylidene)butanedioic acid?
The InChIKey is UTAVRWMVAXKFQV-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2,3)5-6(8(12)13)4-7(10)11/h5H,4H2,1-3H3,(H,10,11)(H,12,13)/b6-5+.
What are the key properties of (2E)-2-(2,2-dimethylpropylidene)butanedioic acid?
(2E)-2-(2,2-dimethylpropylidene)butanedioic acid has a molecular weight of 186.21 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,2-dimethylpropylidene)butanedioic acid is sourced from PubChem (CID 5362877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).