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

C37H76O8 — CID 87424714

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/2C16H32O2.C5H12O4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;6-1-5(2-7,3-8)4-9/h2*2-15H2,1H3,(H,17,18);6-9H,1-4H2
InChIKeyAJQOFEHCGODBHU-UHFFFAOYSA-N
MW649.01 g/mol
LogP9.05
Rot. Bonds32

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

2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid) (PubChem CID 87424714) has the molecular formula C37H76O8 and a molecular weight of 649.01 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
PubChem CID87424714
Molecular FormulaC37H76O8
Molecular Weight649.01 g/mol
Exact Mass648.55
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/2C16H32O2.C5H12O4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;6-1-5(2-7,3-8)4-9/h2*2-15H2,1H3,(H,17,18);6-9H,1-4H2
InChIKeyAJQOFEHCGODBHU-UHFFFAOYSA-N
XLogP9.05
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.01
LogP ≤ 59.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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;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
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;heptanoic acid;pentanoic acid
CID 87402381
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-octadec-9-enoic acid
CID 6436385
2,2-bis(hydroxymethyl)propane-1,3-diol;hexanedioic acid;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;octadecanoic acid
CID 86747076
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(hexadecanoic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid) (CID 87424714) is 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid) is CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)?
The InChIKey is AJQOFEHCGODBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H32O2.C5H12O4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;6-1-5(2-7,3-8)4-9/h2*2-15H2,1H3,(H,17,18);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid) has a molecular weight of 649.01 g/mol, XLogP of 9.05, 32 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid) is sourced from PubChem (CID 87424714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).