2,3-dihydroxybutanedioic acid;prop-1-ene

C7H12O6 — CID 172844787

IUPAC2,3-dihydroxybutanedioic acid;prop-1-ene
SMILESC=CC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C4H6O6.C3H6/c5-1(3(7)8)2(6)4(9)10;1-3-2/h1-2,5-6H,(H,7,8)(H,9,10);3H,1H2,2H3
InChIKeyXGRQWJXMPZXUBT-UHFFFAOYSA-N
MW192.17 g/mol
LogP-0.93
Rot. Bonds3

About 2,3-dihydroxybutanedioic acid;prop-1-ene

2,3-dihydroxybutanedioic acid;prop-1-ene (PubChem CID 172844787) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;prop-1-ene.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;prop-1-ene
PubChem CID172844787
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name2,3-dihydroxybutanedioic acid;prop-1-ene
SMILESC=CC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C4H6O6.C3H6/c5-1(3(7)8)2(6)4(9)10;1-3-2/h1-2,5-6H,(H,7,8)(H,9,10);3H,1H2,2H3
InChIKeyXGRQWJXMPZXUBT-UHFFFAOYSA-N
XLogP-0.93
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxybutanedioic acid;rhodium
CID 88806318
alumane;2,3-dihydroxybutanedioic acid
CID 173001814
azane;(2R,3S)-2,3-dihydroxybutanedioic acid
CID 175972290
CID 175721627
CID 175721627
CID 88745910
CID 88745910
2,3-dihydroxybutanedioic acid;iron(2+)
CID 3083786
(2R,3S)-2,3-dihydroxybutanedioic acid;zinc
CID 175911129
2,3-dihydroxybutanedioic acid;bis(prop-1-en-2-olate)
CID 86603507
2,3-dihydroxybutanedioic acid;bis(oxovanadium)
CID 174653696
sodium;boranuide;2,3-dihydroxybutanedioic acid
CID 175293038
carbonic acid;prop-1-ene;trihydrofluoride
CID 174985064
copper;2,3-dihydroxybutanedioic acid;zirconium
CID 174738764

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;prop-1-ene?
The IUPAC name of 2,3-dihydroxybutanedioic acid;prop-1-ene (CID 172844787) is 2,3-dihydroxybutanedioic acid;prop-1-ene.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;prop-1-ene?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;prop-1-ene is C=CC.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;prop-1-ene?
The InChIKey is XGRQWJXMPZXUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O6.C3H6/c5-1(3(7)8)2(6)4(9)10;1-3-2/h1-2,5-6H,(H,7,8)(H,9,10);3H,1H2,2H3.
What are the key properties of 2,3-dihydroxybutanedioic acid;prop-1-ene?
2,3-dihydroxybutanedioic acid;prop-1-ene has a molecular weight of 192.17 g/mol, XLogP of -0.93, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;prop-1-ene is sourced from PubChem (CID 172844787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).