but-2-enedioic acid;phthalic acid;propane-1,2,3-triol

C15H18O11 — CID 157314399

IUPACbut-2-enedioic acid;phthalic acid;propane-1,2,3-triol
SMILESO=C(O)C=CC(=O)O.O=C(O)c1ccccc1C(=O)O.OCC(O)CO
InChIInChI=1S/C8H6O4.C4H4O4.C3H8O3/c9-7(10)5-3-1-2-4-6(5)8(11)12;5-3(6)1-2-4(7)8;4-1-3(6)2-5/h1-4H,(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);3-6H,1-2H2
InChIKeyBDKNXJAROWYPCH-UHFFFAOYSA-N
MW374.30 g/mol
LogP-0.87
Rot. Bonds6

About but-2-enedioic acid;phthalic acid;propane-1,2,3-triol

but-2-enedioic acid;phthalic acid;propane-1,2,3-triol (PubChem CID 157314399) has the molecular formula C15H18O11 and a molecular weight of 374.30 g/mol. Its IUPAC name is but-2-enedioic acid;phthalic acid;propane-1,2,3-triol.

Molecular Properties

Compound Namebut-2-enedioic acid;phthalic acid;propane-1,2,3-triol
PubChem CID157314399
Molecular FormulaC15H18O11
Molecular Weight374.30 g/mol
Exact Mass374.08
IUPAC Namebut-2-enedioic acid;phthalic acid;propane-1,2,3-triol
SMILESO=C(O)C=CC(=O)O.O=C(O)c1ccccc1C(=O)O.OCC(O)CO
InChIInChI=1S/C8H6O4.C4H4O4.C3H8O3/c9-7(10)5-3-1-2-4-6(5)8(11)12;5-3(6)1-2-4(7)8;4-1-3(6)2-5/h1-4H,(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);3-6H,1-2H2
InChIKeyBDKNXJAROWYPCH-UHFFFAOYSA-N
XLogP-0.87
TPSA209.89 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.30
LogP ≤ 5-0.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid
CID 160663984
methanediol;phthalic acid
CID 70525231
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
2-(2,3-dihydroxypropoxy)benzoic acid;hydrate
CID 141305923
formic acid;phthalic acid
CID 159829564
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
barium(2+);hydride;phthalic acid
CID 173000011
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
dilithium;hydride;phthalic acid
CID 173011412

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;phthalic acid;propane-1,2,3-triol?
The IUPAC name of but-2-enedioic acid;phthalic acid;propane-1,2,3-triol (CID 157314399) is but-2-enedioic acid;phthalic acid;propane-1,2,3-triol.
What is the SMILES notation for but-2-enedioic acid;phthalic acid;propane-1,2,3-triol?
The canonical SMILES for but-2-enedioic acid;phthalic acid;propane-1,2,3-triol is O=C(O)C=CC(=O)O.O=C(O)c1ccccc1C(=O)O.OCC(O)CO.
What is the InChIKey of but-2-enedioic acid;phthalic acid;propane-1,2,3-triol?
The InChIKey is BDKNXJAROWYPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C4H4O4.C3H8O3/c9-7(10)5-3-1-2-4-6(5)8(11)12;5-3(6)1-2-4(7)8;4-1-3(6)2-5/h1-4H,(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8);3-6H,1-2H2.
What are the key properties of but-2-enedioic acid;phthalic acid;propane-1,2,3-triol?
but-2-enedioic acid;phthalic acid;propane-1,2,3-triol has a molecular weight of 374.30 g/mol, XLogP of -0.87, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;phthalic acid;propane-1,2,3-triol is sourced from PubChem (CID 157314399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).