2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid

C42H76O13 — CID 170852145

IUPAC2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid
SMILESCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O=C1OC(=O)c2ccccc21.OCC(CO)(CO)CO.OCCO
InChIInChI=1S/C18H36O2.C9H18O2.C8H4O3.C5H12O4.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9(10)11;9-7-5-3-1-2-4-6(5)8(10)11-7;6-1-5(2-7,3-8)4-9;3-1-2-4/h2-17H2,1H3,(H,19,20);2-8H2,1H3,(H,10,11);1-4H;6-9H,1-4H2;3-4H,1-2H2
InChIKeyPVRTUNASFMXGEP-UHFFFAOYSA-N
MW789.06 g/mol
LogP7.06
Rot. Bonds28

About 2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid

2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid (PubChem CID 170852145) has the molecular formula C42H76O13 and a molecular weight of 789.06 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid
PubChem CID170852145
Molecular FormulaC42H76O13
Molecular Weight789.06 g/mol
Exact Mass788.53
IUPAC Name2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid
SMILESCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O=C1OC(=O)c2ccccc21.OCC(CO)(CO)CO.OCCO
InChIInChI=1S/C18H36O2.C9H18O2.C8H4O3.C5H12O4.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9(10)11;9-7-5-3-1-2-4-6(5)8(10)11-7;6-1-5(2-7,3-8)4-9;3-1-2-4/h2-17H2,1H3,(H,19,20);2-8H2,1H3,(H,10,11);1-4H;6-9H,1-4H2;3-4H,1-2H2
InChIKeyPVRTUNASFMXGEP-UHFFFAOYSA-N
XLogP7.06
TPSA239.35 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500789.06
LogP ≤ 57.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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;octadecanoic acid
CID 88717434
2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid
CID 155387606
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;2,2-bis(hydroxymethyl)propane-1,3-diol;(E)-but-2-enoic acid;(9E,12E)-octadeca-9,12-dienoic acid
CID 6441829
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecanoic acid)
CID 86746601
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid
CID 172688556
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
CID 87271774
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
CID 173131245
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

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid?
The IUPAC name of 2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid (CID 170852145) is 2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid.
What is the SMILES notation for 2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid?
The canonical SMILES for 2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid is CCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O=C1OC(=O)c2ccccc21.OCC(CO)(CO)CO.OCCO.
What is the InChIKey of 2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid?
The InChIKey is PVRTUNASFMXGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C9H18O2.C8H4O3.C5H12O4.C2H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9(10)11;9-7-5-3-1-2-4-6(5)8(10)11-7;6-1-5(2-7,3-8)4-9;3-1-2-4/h2-17H2,1H3,(H,19,20);2-8H2,1H3,(H,10,11);1-4H;6-9H,1-4H2;3-4H,1-2H2.
What are the key properties of 2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid?
2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid has a molecular weight of 789.06 g/mol, XLogP of 7.06, 28 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid is sourced from PubChem (CID 170852145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).