acetic acid;butanedioic acid;(E)-but-2-enedioic acid

C10H14O10 — CID 158453165

IUPACacetic acid;butanedioic acid;(E)-but-2-enedioic acid
SMILESCC(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C4H4O4.C2H4O2/c2*5-3(6)1-2-4(7)8;1-2(3)4/h1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8);1H3,(H,3,4)/b;2-1+;
InChIKeyHEGARRLLYHXVTI-JITBQSAISA-N
MW294.21 g/mol
LogP-0.26
Rot. Bonds5

About acetic acid;butanedioic acid;(E)-but-2-enedioic acid

acetic acid;butanedioic acid;(E)-but-2-enedioic acid (PubChem CID 158453165) has the molecular formula C10H14O10 and a molecular weight of 294.21 g/mol. Its IUPAC name is acetic acid;butanedioic acid;(E)-but-2-enedioic acid.

Molecular Properties

Compound Nameacetic acid;butanedioic acid;(E)-but-2-enedioic acid
PubChem CID158453165
Molecular FormulaC10H14O10
Molecular Weight294.21 g/mol
Exact Mass294.06
IUPAC Nameacetic acid;butanedioic acid;(E)-but-2-enedioic acid
SMILESCC(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C4H4O4.C2H4O2/c2*5-3(6)1-2-4(7)8;1-2(3)4/h1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8);1H3,(H,3,4)/b;2-1+;
InChIKeyHEGARRLLYHXVTI-JITBQSAISA-N
XLogP-0.26
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);butanedioic acid;(Z)-but-2-enedioic acid;hydride
CID 175564709
butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid
CID 172744714
acetic acid;butanedioic acid;prop-2-enoic acid
CID 161289385
(Z)-but-2-enedioic acid;hexanedioic acid
CID 87949231
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid
CID 173365167
but-2-enedioic acid;molecular hydrogen
CID 173032424
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241
(Z)-but-2-enedioic acid;decanoic acid
CID 172806359
(Z)-but-2-enedioic acid;ethene;hexanedioic acid;prop-1-ene
CID 173439655
but-2-enedioic acid;decanoic acid
CID 173319986
(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830

Frequently Asked Questions

What is the IUPAC name of acetic acid;butanedioic acid;(E)-but-2-enedioic acid?
The IUPAC name of acetic acid;butanedioic acid;(E)-but-2-enedioic acid (CID 158453165) is acetic acid;butanedioic acid;(E)-but-2-enedioic acid.
What is the SMILES notation for acetic acid;butanedioic acid;(E)-but-2-enedioic acid?
The canonical SMILES for acetic acid;butanedioic acid;(E)-but-2-enedioic acid is CC(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of acetic acid;butanedioic acid;(E)-but-2-enedioic acid?
The InChIKey is HEGARRLLYHXVTI-JITBQSAISA-N. The full InChI is InChI=1S/C4H6O4.C4H4O4.C2H4O2/c2*5-3(6)1-2-4(7)8;1-2(3)4/h1-2H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8);1H3,(H,3,4)/b;2-1+;.
What are the key properties of acetic acid;butanedioic acid;(E)-but-2-enedioic acid?
acetic acid;butanedioic acid;(E)-but-2-enedioic acid has a molecular weight of 294.21 g/mol, XLogP of -0.26, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butanedioic acid;(E)-but-2-enedioic acid is sourced from PubChem (CID 158453165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).