3-methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid

C15H22O8 — CID 22289158

IUPAC3-methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OCCC)(CC(=O)OCCC)C(=O)O
InChIInChI=1S/C15H22O8/c1-4-6-22-11(16)8-15(14(20)21,10(3)13(18)19)9-12(17)23-7-5-2/h3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQUMZMOAYZXKSEU-UHFFFAOYSA-N
MW330.33 g/mol
LogP1.38
Rot. Bonds11

About 3-methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid

3-methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid (PubChem CID 22289158) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is 3-methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid.

Molecular Properties

Compound Name3-methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid
PubChem CID22289158
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name3-methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OCCC)(CC(=O)OCCC)C(=O)O
InChIInChI=1S/C15H22O8/c1-4-6-22-11(16)8-15(14(20)21,10(3)13(18)19)9-12(17)23-7-5-2/h3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQUMZMOAYZXKSEU-UHFFFAOYSA-N
XLogP1.38
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid?
The IUPAC name of 3-methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid (CID 22289158) is 3-methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid.
What is the SMILES notation for 3-methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid?
The canonical SMILES for 3-methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid is C=C(C(=O)O)C(CC(=O)OCCC)(CC(=O)OCCC)C(=O)O.
What is the InChIKey of 3-methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid?
The InChIKey is QUMZMOAYZXKSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O8/c1-4-6-22-11(16)8-15(14(20)21,10(3)13(18)19)9-12(17)23-7-5-2/h3-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid?
3-methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid has a molecular weight of 330.33 g/mol, XLogP of 1.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2,2-bis(2-oxo-2-propoxyethyl)butanedioic acid is sourced from PubChem (CID 22289158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).