butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid

C14H20O15 — CID 173365167

IUPACbutanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid
SMILESCC(O)C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)CC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C4H4O4.C3H4O4.C3H6O3/c2*5-3(6)1-2-4(7)8;4-2(5)1-3(6)7;1-2(4)3(5)6/h1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7);2,4H,1H3,(H,5,6)/b;2-1-;;
InChIKeyMYZDTCKBDVOFRO-IUJXYRIYSA-N
MW428.30 g/mol
LogP-1.35
Rot. Bonds8

About butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid

butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid (PubChem CID 173365167) has the molecular formula C14H20O15 and a molecular weight of 428.30 g/mol. Its IUPAC name is butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid.

Molecular Properties

Compound Namebutanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid
PubChem CID173365167
Molecular FormulaC14H20O15
Molecular Weight428.30 g/mol
Exact Mass428.08
IUPAC Namebutanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid
SMILESCC(O)C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)CC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C4H4O4.C3H4O4.C3H6O3/c2*5-3(6)1-2-4(7)8;4-2(5)1-3(6)7;1-2(4)3(5)6/h1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7);2,4H,1H3,(H,5,6)/b;2-1-;;
InChIKeyMYZDTCKBDVOFRO-IUJXYRIYSA-N
XLogP-1.35
TPSA281.33 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.30
LogP ≤ 5-1.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

2-hydroxypropanoic acid;propanedioic acid
CID 87923632
bis((Z)-but-2-enedioic acid);2-hydroxypropanoic acid
CID 172820992
(Z)-but-2-enedioic acid;2-hydroxypropanoic acid
CID 87151083
acetic acid;butanedioic acid;(E)-but-2-enedioic acid
CID 158453165
(Z)-but-2-enedioic acid;propanedioic acid
CID 87190676
2-hydroxypropanoic acid;propanedioic acid;propanoic acid
CID 172861837
barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride
CID 175564709
acetic acid;azane;butanoic acid;2-hydroxypropanoic acid
CID 172838065
(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanedioic acid;2-hydroxypropanoic acid
CID 173180589
acetic acid;butanedioic acid;ethanol;formic acid;2-hydroxypropanoic acid;2-oxopropanoic acid
CID 162192323
butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid
CID 172744714
(Z)-but-2-enedioic acid;2-methylpropanoic acid
CID 175222424

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid?
The IUPAC name of butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid (CID 173365167) is butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid.
What is the SMILES notation for butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid?
The canonical SMILES for butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid is CC(O)C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)CC(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid?
The InChIKey is MYZDTCKBDVOFRO-IUJXYRIYSA-N. The full InChI is InChI=1S/C4H6O4.C4H4O4.C3H4O4.C3H6O3/c2*5-3(6)1-2-4(7)8;4-2(5)1-3(6)7;1-2(4)3(5)6/h1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7);2,4H,1H3,(H,5,6)/b;2-1-;;.
What are the key properties of butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid?
butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid has a molecular weight of 428.30 g/mol, XLogP of -1.35, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid is sourced from PubChem (CID 173365167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).