2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid

C35H64O11 — CID 174629760

IUPAC2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CC(CO)(CO)CO.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C5H12O3.3C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(2-6,3-7)4-8;3*1-3(2)4(5)6/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-8H,2-4H2,1H3;3*1H2,2H3,(H,5,6)/b10-9-;;;;
InChIKeyYZFCELVILQLOJB-HKIWRJGFSA-N
MW660.89 g/mol
LogP7.02
Rot. Bonds21

About 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid

2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid (PubChem CID 174629760) has the molecular formula C35H64O11 and a molecular weight of 660.89 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid
PubChem CID174629760
Molecular FormulaC35H64O11
Molecular Weight660.89 g/mol
Exact Mass660.44
IUPAC Name2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CC(CO)(CO)CO.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C5H12O3.3C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(2-6,3-7)4-8;3*1-3(2)4(5)6/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-8H,2-4H2,1H3;3*1H2,2H3,(H,5,6)/b10-9-;;;;
InChIKeyYZFCELVILQLOJB-HKIWRJGFSA-N
XLogP7.02
TPSA209.89 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.89
LogP ≤ 57.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid with MolForge

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Related Compounds

formaldehyde;octadec-9-enoic acid
CID 159210703
2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid
CID 6441126
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid
CID 6436385
ethene;octadec-9-enoic acid
CID 173100265
ethanol;(Z)-octadec-9-enoic acid
CID 86591822
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
(E)-hexadec-8-enoic acid
CID 6430788
triacont-6-enoic acid
CID 169276816
bis(2-methylprop-2-enoic acid);octadecanoic acid
CID 158142105

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid?
The IUPAC name of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid (CID 174629760) is 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid?
The canonical SMILES for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CC(CO)(CO)CO.CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid?
The InChIKey is YZFCELVILQLOJB-HKIWRJGFSA-N. The full InChI is InChI=1S/C18H34O2.C5H12O3.3C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-5(2-6,3-7)4-8;3*1-3(2)4(5)6/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-8H,2-4H2,1H3;3*1H2,2H3,(H,5,6)/b10-9-;;;;.
What are the key properties of 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid?
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid has a molecular weight of 660.89 g/mol, XLogP of 7.02, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(2-methylprop-2-enoic acid);(Z)-octadec-9-enoic acid is sourced from PubChem (CID 174629760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).