2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid

C20H28O10 — CID 155387606

IUPAC2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid
SMILESCCC(CO)(CO)CO.O=C(O)CCCCC(=O)O.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C8H4O3.C6H10O4.C6H14O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9/h1-4H;1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3
InChIKeyKFBKBYRCOJJFDQ-UHFFFAOYSA-N
MW428.43 g/mol
LogP1.07
Rot. Bonds9

About 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid

2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid (PubChem CID 155387606) has the molecular formula C20H28O10 and a molecular weight of 428.43 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid
PubChem CID155387606
Molecular FormulaC20H28O10
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Name2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid
SMILESCCC(CO)(CO)CO.O=C(O)CCCCC(=O)O.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C8H4O3.C6H10O4.C6H14O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9/h1-4H;1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3
InChIKeyKFBKBYRCOJJFDQ-UHFFFAOYSA-N
XLogP1.07
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid
CID 170852145
2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 6442138
2-benzofuran-1,3-dione;octadecanoic acid
CID 88717434
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid
CID 68846605
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanedioic acid
CID 158561574
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;phthalic acid;propane-1,3-diol
CID 45157523
2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;(E)-but-2-enoic acid;(9E,12E)-octadeca-9,12-dienoic acid
CID 6441829
butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 159232448
docosanoic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanedioic acid
CID 159164096
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
CID 18692882
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 162110945
benzene;bis(2-benzofuran-1,3-dione);propane
CID 157076955

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid?
The IUPAC name of 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid (CID 155387606) is 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid.
What is the SMILES notation for 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid?
The canonical SMILES for 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid is CCC(CO)(CO)CO.O=C(O)CCCCC(=O)O.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid?
The InChIKey is KFBKBYRCOJJFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O3.C6H10O4.C6H14O3/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9/h1-4H;1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3.
What are the key properties of 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid?
2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid has a molecular weight of 428.43 g/mol, XLogP of 1.07, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid is sourced from PubChem (CID 155387606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).