3-ethylidene-2,4-dimethylpentanedioic acid

C9H14O4 — CID 88794019

IUPAC3-ethylidene-2,4-dimethylpentanedioic acid
SMILESCC=C(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C9H14O4/c1-4-7(5(2)8(10)11)6(3)9(12)13/h4-6H,1-3H3,(H,10,11)(H,12,13)
InChIKeyRNVKRJRPCRXCAF-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.37
Rot. Bonds4

About 3-ethylidene-2,4-dimethylpentanedioic acid

3-ethylidene-2,4-dimethylpentanedioic acid (PubChem CID 88794019) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-ethylidene-2,4-dimethylpentanedioic acid.

Molecular Properties

Compound Name3-ethylidene-2,4-dimethylpentanedioic acid
PubChem CID88794019
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-ethylidene-2,4-dimethylpentanedioic acid
SMILESCC=C(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C9H14O4/c1-4-7(5(2)8(10)11)6(3)9(12)13/h4-6H,1-3H3,(H,10,11)(H,12,13)
InChIKeyRNVKRJRPCRXCAF-UHFFFAOYSA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylidene-2,4-dimethylpentanedioic acid?
The IUPAC name of 3-ethylidene-2,4-dimethylpentanedioic acid (CID 88794019) is 3-ethylidene-2,4-dimethylpentanedioic acid.
What is the SMILES notation for 3-ethylidene-2,4-dimethylpentanedioic acid?
The canonical SMILES for 3-ethylidene-2,4-dimethylpentanedioic acid is CC=C(C(C)C(=O)O)C(C)C(=O)O.
What is the InChIKey of 3-ethylidene-2,4-dimethylpentanedioic acid?
The InChIKey is RNVKRJRPCRXCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-7(5(2)8(10)11)6(3)9(12)13/h4-6H,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 3-ethylidene-2,4-dimethylpentanedioic acid?
3-ethylidene-2,4-dimethylpentanedioic acid has a molecular weight of 186.21 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidene-2,4-dimethylpentanedioic acid is sourced from PubChem (CID 88794019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).