(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid

C14H20O18 — CID 173180589

IUPAC(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C4H6O6.C4H4O4.C3H4O5.C3H6O3/c5-1(3(7)8)2(6)4(9)10;5-3(6)1-2-4(7)8;4-1(2(5)6)3(7)8;1-2(4)3(5)6/h1-2,5-6H,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8);1,4H,(H,5,6)(H,7,8);2,4H,1H3,(H,5,6)/b;2-1-;;
InChIKeyVFRIARRFFNKSCN-IUJXYRIYSA-N
MW476.30 g/mol
LogP-4.44
Rot. Bonds8

About (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid

(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid (PubChem CID 173180589) has the molecular formula C14H20O18 and a molecular weight of 476.30 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid
PubChem CID173180589
Molecular FormulaC14H20O18
Molecular Weight476.30 g/mol
Exact Mass476.06
IUPAC Name(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C4H6O6.C4H4O4.C3H4O5.C3H6O3/c5-1(3(7)8)2(6)4(9)10;5-3(6)1-2-4(7)8;4-1(2(5)6)3(7)8;1-2(4)3(5)6/h1-2,5-6H,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8);1,4H,(H,5,6)(H,7,8);2,4H,1H3,(H,5,6)/b;2-1-;;
InChIKeyVFRIARRFFNKSCN-IUJXYRIYSA-N
XLogP-4.44
TPSA342.02 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500476.30
LogP ≤ 5-4.44
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis((Z)-but-2-enedioic acid);2-hydroxypropanoic acid
CID 172820992
(Z)-but-2-enedioic acid;2-hydroxypropanoic acid
CID 87151083
(Z)-but-2-enedioic acid;2-methylpropanoic acid
CID 175222424
2-hydroxypropanoic acid
CID 87075455
(E)-5-hydroxy-4-oxohex-2-enoic acid
CID 134350395
butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid
CID 173365167
2,3-dihydroxybutanedioic acid;(2E,4E)-hexa-2,4-dienoic acid
CID 88536237
pentaheptacontacalcium;(2-hydroxypropanoic acid)
CID 173046474
CID 129137181
CID 129137181
bis(2-hydroxypropanoic acid);titanium
CID 173417954
CID 131877347
CID 131877347
2-hydroxypropanoic acid;mercury
CID 88512020

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid?
The IUPAC name of (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid (CID 173180589) is (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid is CC(O)C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid?
The InChIKey is VFRIARRFFNKSCN-IUJXYRIYSA-N. The full InChI is InChI=1S/C4H6O6.C4H4O4.C3H4O5.C3H6O3/c5-1(3(7)8)2(6)4(9)10;5-3(6)1-2-4(7)8;4-1(2(5)6)3(7)8;1-2(4)3(5)6/h1-2,5-6H,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8);1,4H,(H,5,6)(H,7,8);2,4H,1H3,(H,5,6)/b;2-1-;;.
What are the key properties of (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid?
(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid has a molecular weight of 476.30 g/mol, XLogP of -4.44, 8 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid is sourced from PubChem (CID 173180589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).