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

C35H54O11 — CID 6441829

IUPAC2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;(E)-but-2-enoic acid;(9E,12E)-octadeca-9,12-dienoic acid
SMILESC/C=C/C(=O)O.CCCCC/C=C/C/C=C/CCCCCCCC(=O)O.O=C1OC(=O)c2ccccc21.OCC(CO)(CO)CO
InChIInChI=1S/C18H32O2.C8H4O3.C5H12O4.C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-7-5-3-1-2-4-6(5)8(10)11-7;6-1-5(2-7,3-8)4-9;1-2-3-4(5)6/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-4H;6-9H,1-4H2;2-3H,1H3,(H,5,6)/b7-6+,10-9+;;;3-2+
InChIKeyNUJJNTQXMRWXEC-JHVVEMPSSA-N
MW650.81 g/mol
LogP5.47
Rot. Bonds19

About 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

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 (PubChem CID 6441829) has the molecular formula C35H54O11 and a molecular weight of 650.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;(E)-but-2-enoic acid;(9E,12E)-octadeca-9,12-dienoic acid
PubChem CID6441829
Molecular FormulaC35H54O11
Molecular Weight650.81 g/mol
Exact Mass650.37
IUPAC Name2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;(E)-but-2-enoic acid;(9E,12E)-octadeca-9,12-dienoic acid
SMILESC/C=C/C(=O)O.CCCCC/C=C/C/C=C/CCCCCCCC(=O)O.O=C1OC(=O)c2ccccc21.OCC(CO)(CO)CO
InChIInChI=1S/C18H32O2.C8H4O3.C5H12O4.C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-7-5-3-1-2-4-6(5)8(10)11-7;6-1-5(2-7,3-8)4-9;1-2-3-4(5)6/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-4H;6-9H,1-4H2;2-3H,1H3,(H,5,6)/b7-6+,10-9+;;;3-2+
InChIKeyNUJJNTQXMRWXEC-JHVVEMPSSA-N
XLogP5.47
TPSA198.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.81
LogP ≤ 55.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

Analyze 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 with MolForge

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Related Compounds

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;ethane-1,2-diol;nonanoic acid;octadecanoic acid
CID 170852145
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-but-2-enedioic acid;(Z)-octadec-9-enoic acid
CID 175121878
2-benzofuran-1,3-dione;octadecanoic acid
CID 88717434
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid
CID 6436385
2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid
CID 155387606
(8Z,11Z,14Z,17Z,20Z)-hexacosa-8,11,14,17,20-pentaenoic acid
CID 52921820
heptacosa-14,17-dienoic acid
CID 169276989
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
octacosa-10,13,16-trienoic acid
CID 169277248

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C/C(=O)O.CCCCC/C=C/C/C=C/CCCCCCCC(=O)O.O=C1OC(=O)c2ccccc21.OCC(CO)(CO)CO.
What is the InChIKey of 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?
The InChIKey is NUJJNTQXMRWXEC-JHVVEMPSSA-N. The full InChI is InChI=1S/C18H32O2.C8H4O3.C5H12O4.C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-7-5-3-1-2-4-6(5)8(10)11-7;6-1-5(2-7,3-8)4-9;1-2-3-4(5)6/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);1-4H;6-9H,1-4H2;2-3H,1H3,(H,5,6)/b7-6+,10-9+;;;3-2+.
What are the key properties of 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?
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 has a molecular weight of 650.81 g/mol, XLogP of 5.47, 19 rotatable bonds, 6 hydrogen bond donors, and 9 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;(E)-but-2-enoic acid;(9E,12E)-octadeca-9,12-dienoic acid is sourced from PubChem (CID 6441829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).