2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;bis((9Z,12Z)-octadeca-9,12-dienoic acid)

C56H92O14 — CID 6442138

IUPAC2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
SMILESCCC(CO)(CO)CO.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.O=C(O)CCCCC(=O)O.O=C1OC(=O)c2ccccc21
InChIInChI=1S/2C18H32O2.C8H4O3.C6H10O4.C6H14O3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-7-5-3-1-2-4-6(5)8(10)11-7;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-4H;1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3/b2*7-6-,10-9-;;;
InChIKeyNGAFBVUGDWBKGV-ZHEBOFABSA-N
MW989.34 g/mol
LogP12.84
Rot. Bonds37

About 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;bis((9Z,12Z)-octadeca-9,12-dienoic acid)

2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;bis((9Z,12Z)-octadeca-9,12-dienoic acid) (PubChem CID 6442138) has the molecular formula C56H92O14 and a molecular weight of 989.34 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;bis((9Z,12Z)-octadeca-9,12-dienoic acid).

Molecular Properties

Compound Name2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
PubChem CID6442138
Molecular FormulaC56H92O14
Molecular Weight989.34 g/mol
Exact Mass988.65
IUPAC Name2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
SMILESCCC(CO)(CO)CO.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.O=C(O)CCCCC(=O)O.O=C1OC(=O)c2ccccc21
InChIInChI=1S/2C18H32O2.C8H4O3.C6H10O4.C6H14O3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-7-5-3-1-2-4-6(5)8(10)11-7;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-4H;1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3/b2*7-6-,10-9-;;;
InChIKeyNGAFBVUGDWBKGV-ZHEBOFABSA-N
XLogP12.84
TPSA253.26 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.34
LogP ≤ 512.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;bis((9Z,12Z)-octadeca-9,12-dienoic acid) with MolForge

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Related Compounds

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
2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid
CID 155387606
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;octadecanoic acid
CID 88717434
boric acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;nonanoic acid;(Z)-octadec-9-enoic acid
CID 91666612
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid
CID 6436385
2-butyl-2-ethylpropane-1,3-diol;octadec-9-enoic acid
CID 173033224
(8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoic acid
CID 52921820
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The IUPAC name of 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) is 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;bis((9Z,12Z)-octadeca-9,12-dienoic acid).
What is the SMILES notation for 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The canonical SMILES for 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;bis((9Z,12Z)-octadeca-9,12-dienoic acid) is CCC(CO)(CO)CO.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.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;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
The InChIKey is NGAFBVUGDWBKGV-ZHEBOFABSA-N. The full InChI is InChI=1S/2C18H32O2.C8H4O3.C6H10O4.C6H14O3/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-7-5-3-1-2-4-6(5)8(10)11-7;7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-4H;1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3/b2*7-6-,10-9-;;;.
What are the key properties of 2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;bis((9Z,12Z)-octadeca-9,12-dienoic acid)?
2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;bis((9Z,12Z)-octadeca-9,12-dienoic acid) has a molecular weight of 989.34 g/mol, XLogP of 12.84, 37 rotatable bonds, 7 hydrogen bond donors, and 10 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;bis((9Z,12Z)-octadeca-9,12-dienoic acid) is sourced from PubChem (CID 6442138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).