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

C35H68O14 — CID 160622558

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C18H36O2.2C6H10O4.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*7-5(8)3-1-2-4-6(9)10;6-1-5(2-7,3-8)4-9/h2-17H2,1H3,(H,19,20);2*1-4H2,(H,7,8)(H,9,10);6-9H,1-4H2
InChIKeyRGWRUWKILQNTBM-UHFFFAOYSA-N
MW712.91 g/mol
LogP5.71
Rot. Bonds30

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

2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid (PubChem CID 160622558) has the molecular formula C35H68O14 and a molecular weight of 712.91 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
PubChem CID160622558
Molecular FormulaC35H68O14
Molecular Weight712.91 g/mol
Exact Mass712.46
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)CCCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C18H36O2.2C6H10O4.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*7-5(8)3-1-2-4-6(9)10;6-1-5(2-7,3-8)4-9/h2-17H2,1H3,(H,19,20);2*1-4H2,(H,7,8)(H,9,10);6-9H,1-4H2
InChIKeyRGWRUWKILQNTBM-UHFFFAOYSA-N
XLogP5.71
TPSA267.42 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.91
LogP ≤ 55.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
azane;2,2-bis(hydroxymethyl)propane-1,3-diol;octadecanoic acid
CID 172688556
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(hexanoic acid)
CID 173131245
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanoic acid
CID 87271774
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
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
CID 87402381
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid
CID 86747076
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid
CID 6436385
docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87517371

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid (CID 160622558) is 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCC(=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;bis(hexanedioic acid);octadecanoic acid?
The InChIKey is RGWRUWKILQNTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.2C6H10O4.C5H12O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*7-5(8)3-1-2-4-6(9)10;6-1-5(2-7,3-8)4-9/h2-17H2,1H3,(H,19,20);2*1-4H2,(H,7,8)(H,9,10);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid has a molecular weight of 712.91 g/mol, XLogP of 5.71, 30 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid is sourced from PubChem (CID 160622558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).