2-propylidenebutanedioic acid

C7H10O4 — CID 54406529

IUPAC2-propylidenebutanedioic acid
SMILESCCC=C(CC(=O)O)C(=O)O
InChIInChI=1S/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h3H,2,4H2,1H3,(H,8,9)(H,10,11)
InChIKeyVRBUPQGTJAXZAE-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.88
Rot. Bonds4

About 2-propylidenebutanedioic acid

2-propylidenebutanedioic acid (PubChem CID 54406529) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 2-propylidenebutanedioic acid.

Molecular Properties

Compound Name2-propylidenebutanedioic acid
PubChem CID54406529
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name2-propylidenebutanedioic acid
SMILESCCC=C(CC(=O)O)C(=O)O
InChIInChI=1S/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h3H,2,4H2,1H3,(H,8,9)(H,10,11)
InChIKeyVRBUPQGTJAXZAE-UHFFFAOYSA-N
XLogP0.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.88
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 2-propylidenebutanedioic acid?
The IUPAC name of 2-propylidenebutanedioic acid (CID 54406529) is 2-propylidenebutanedioic acid.
What is the SMILES notation for 2-propylidenebutanedioic acid?
The canonical SMILES for 2-propylidenebutanedioic acid is CCC=C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-propylidenebutanedioic acid?
The InChIKey is VRBUPQGTJAXZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h3H,2,4H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-propylidenebutanedioic acid?
2-propylidenebutanedioic acid has a molecular weight of 158.15 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylidenebutanedioic acid is sourced from PubChem (CID 54406529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).