2-(3,3-dihydroxypropylidene)butanedioic acid

C7H10O6 — CID 54200754

IUPAC2-(3,3-dihydroxypropylidene)butanedioic acid
SMILESO=C(O)CC(=CCC(O)O)C(=O)O
InChIInChI=1S/C7H10O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1,5,8-9H,2-3H2,(H,10,11)(H,12,13)
InChIKeyPPBOVONXVVXHIA-UHFFFAOYSA-N
MW190.15 g/mol
LogP-0.83
Rot. Bonds5

About 2-(3,3-dihydroxypropylidene)butanedioic acid

2-(3,3-dihydroxypropylidene)butanedioic acid (PubChem CID 54200754) has the molecular formula C7H10O6 and a molecular weight of 190.15 g/mol. Its IUPAC name is 2-(3,3-dihydroxypropylidene)butanedioic acid.

Molecular Properties

Compound Name2-(3,3-dihydroxypropylidene)butanedioic acid
PubChem CID54200754
Molecular FormulaC7H10O6
Molecular Weight190.15 g/mol
Exact Mass190.05
IUPAC Name2-(3,3-dihydroxypropylidene)butanedioic acid
SMILESO=C(O)CC(=CCC(O)O)C(=O)O
InChIInChI=1S/C7H10O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1,5,8-9H,2-3H2,(H,10,11)(H,12,13)
InChIKeyPPBOVONXVVXHIA-UHFFFAOYSA-N
XLogP-0.83
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

but-2-ene-1,2,4-tricarboxylic acid
CID 57041970
2-(3-ethylheptylidene)butanedioic acid
CID 54415150
2-(3,3,3-trifluoropropylidene)butanedioic acid
CID 54284586
(2Z)-2-(fluoromethylidene)butanedioic acid
CID 155605654
2-octadecylidenebutanedioic acid
CID 141239026
2-(formyloxymethylidene)butanedioic acid
CID 58283072
(Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid
CID 5280779
but-1-ene-1,1,4,4-tetrol
CID 74421723
(2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid
CID 25110755
2-(2,3-dihydroxypropyl)-5,6-dihydroxyhex-2-enoic acid
CID 87374112
(2E)-2-(2,2-dimethylpropylidene)butanedioic acid
CID 5362877
(2Z)-2-(2,2-dimethylpropylidene)butanedioic acid
CID 89292374

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dihydroxypropylidene)butanedioic acid?
The IUPAC name of 2-(3,3-dihydroxypropylidene)butanedioic acid (CID 54200754) is 2-(3,3-dihydroxypropylidene)butanedioic acid.
What is the SMILES notation for 2-(3,3-dihydroxypropylidene)butanedioic acid?
The canonical SMILES for 2-(3,3-dihydroxypropylidene)butanedioic acid is O=C(O)CC(=CCC(O)O)C(=O)O.
What is the InChIKey of 2-(3,3-dihydroxypropylidene)butanedioic acid?
The InChIKey is PPBOVONXVVXHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1,5,8-9H,2-3H2,(H,10,11)(H,12,13).
What are the key properties of 2-(3,3-dihydroxypropylidene)butanedioic acid?
2-(3,3-dihydroxypropylidene)butanedioic acid has a molecular weight of 190.15 g/mol, XLogP of -0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dihydroxypropylidene)butanedioic acid is sourced from PubChem (CID 54200754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).