(Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid

C14H20O10S — CID 162245902

IUPAC(Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid
SMILESC=C(C)C(C)=O.C=CC(=O)O.C=CS(=O)(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C5H8O.C4H4O4.C3H4O2.C2H4O3S/c1-4(2)5(3)6;5-3(6)1-2-4(7)8;1-2-3(4)5;1-2-6(3,4)5/h1H2,2-3H3;1-2H,(H,5,6)(H,7,8);2H,1H2,(H,4,5);2H,1H2,(H,3,4,5)/b;2-1-;;
InChIKeyLJZQTDPCSKDJPC-IUJXYRIYSA-N
MW380.37 g/mol
LogP1.14
Rot. Bonds5

About (Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid

(Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid (PubChem CID 162245902) has the molecular formula C14H20O10S and a molecular weight of 380.37 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid
PubChem CID162245902
Molecular FormulaC14H20O10S
Molecular Weight380.37 g/mol
Exact Mass380.08
IUPAC Name(Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid
SMILESC=C(C)C(C)=O.C=CC(=O)O.C=CS(=O)(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C5H8O.C4H4O4.C3H4O2.C2H4O3S/c1-4(2)5(3)6;5-3(6)1-2-4(7)8;1-2-3(4)5;1-2-6(3,4)5/h1H2,2-3H3;1-2H,(H,5,6)(H,7,8);2H,1H2,(H,4,5);2H,1H2,(H,3,4,5)/b;2-1-;;
InChIKeyLJZQTDPCSKDJPC-IUJXYRIYSA-N
XLogP1.14
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethenesulfonic acid;2-methylbuta-1,3-diene
CID 162209988
hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)
CID 157464635
(Z)-but-2-enedioic acid;2-methylbuta-1,3-diene;2-methylprop-1-ene
CID 135378820
but-3-en-2-one;methane;3-methylbut-3-en-2-one
CID 159829669
methanesulfonic acid;prop-2-enoic acid
CID 87706639
(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217491
but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene
CID 160787956
2-methylprop-2-enoic acid;propan-2-one;prop-2-enoic acid
CID 174363133
calcium;(Z)-but-2-enedioic acid;hydride;prop-2-enoic acid
CID 175078165
2-methylprop-2-enoic acid;prop-2-enoic acid;silylsilane
CID 173358641
acetic acid;(Z)-but-2-enedioic acid;chloroethene
CID 174808620

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid?
The IUPAC name of (Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid (CID 162245902) is (Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid is C=C(C)C(C)=O.C=CC(=O)O.C=CS(=O)(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid?
The InChIKey is LJZQTDPCSKDJPC-IUJXYRIYSA-N. The full InChI is InChI=1S/C5H8O.C4H4O4.C3H4O2.C2H4O3S/c1-4(2)5(3)6;5-3(6)1-2-4(7)8;1-2-3(4)5;1-2-6(3,4)5/h1H2,2-3H3;1-2H,(H,5,6)(H,7,8);2H,1H2,(H,4,5);2H,1H2,(H,3,4,5)/b;2-1-;;.
What are the key properties of (Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid?
(Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid has a molecular weight of 380.37 g/mol, XLogP of 1.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid is sourced from PubChem (CID 162245902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).