2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid

C34H68O14 — CID 86747076

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid
SMILESCC(CO)(CO)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C18H36O2.C6H10O4.C5H10O4.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-5(8)3-1-2-4-6(9)10;1-5(2-6,3-7)4(8)9;6-1-5(2-7,3-8)4-9/h2-17H2,1H3,(H,19,20);1-4H2,(H,7,8)(H,9,10);6-7H,2-3H2,1H3,(H,8,9);6-9H,1-4H2
InChIKeyGWBNXSNSOLDOAX-UHFFFAOYSA-N
MW700.90 g/mol
LogP4.05
Rot. Bonds28

About 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid (PubChem CID 86747076) has the molecular formula C34H68O14 and a molecular weight of 700.90 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid
PubChem CID86747076
Molecular FormulaC34H68O14
Molecular Weight700.90 g/mol
Exact Mass700.46
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid
SMILESCC(CO)(CO)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C18H36O2.C6H10O4.C5H10O4.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-5(8)3-1-2-4-6(9)10;1-5(2-6,3-7)4(8)9;6-1-5(2-7,3-8)4-9/h2-17H2,1H3,(H,19,20);1-4H2,(H,7,8)(H,9,10);6-7H,2-3H2,1H3,(H,8,9);6-9H,1-4H2
InChIKeyGWBNXSNSOLDOAX-UHFFFAOYSA-N
XLogP4.05
TPSA270.58 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.90
LogP ≤ 54.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
tetrakis(dodecanoic acid);bis(2-ethyl-2-(hydroxymethyl)propane-1,3-diol)
CID 162110945
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;octanoic acid
CID 18692882
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;bis(octadeca-9,12-dienoic acid)
CID 158450514
2-hexyl-2-methyldodecanedioic acid
CID 90370691
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
CID 87402381

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid (CID 86747076) is 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid is CC(CO)(CO)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCC(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid?
The InChIKey is GWBNXSNSOLDOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C6H10O4.C5H10O4.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-5(8)3-1-2-4-6(9)10;1-5(2-6,3-7)4(8)9;6-1-5(2-7,3-8)4-9/h2-17H2,1H3,(H,19,20);1-4H2,(H,7,8)(H,9,10);6-7H,2-3H2,1H3,(H,8,9);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid has a molecular weight of 700.90 g/mol, XLogP of 4.05, 28 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid is sourced from PubChem (CID 86747076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).