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

C45H60O16 — CID 174146659

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid)
SMILESO=C(O)CCOCc1ccccc1.O=C(O)CCOCc1ccccc1.O=C(O)CCOCc1ccccc1.O=C(O)CCOCc1ccccc1.OCC(CO)(CO)CO
InChIInChI=1S/4C10H12O3.C5H12O4/c4*11-10(12)6-7-13-8-9-4-2-1-3-5-9;6-1-5(2-7,3-8)4-9/h4*1-5H,6-8H2,(H,11,12);6-9H,1-4H2
InChIKeyDARGMLFDAKQLSK-UHFFFAOYSA-N
MW856.96 g/mol
LogP4.65
Rot. Bonds24

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

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid) (PubChem CID 174146659) has the molecular formula C45H60O16 and a molecular weight of 856.96 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid)
PubChem CID174146659
Molecular FormulaC45H60O16
Molecular Weight856.96 g/mol
Exact Mass856.39
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid)
SMILESO=C(O)CCOCc1ccccc1.O=C(O)CCOCc1ccccc1.O=C(O)CCOCc1ccccc1.O=C(O)CCOCc1ccccc1.OCC(CO)(CO)CO
InChIInChI=1S/4C10H12O3.C5H12O4/c4*11-10(12)6-7-13-8-9-4-2-1-3-5-9;6-1-5(2-7,3-8)4-9/h4*1-5H,6-8H2,(H,11,12);6-9H,1-4H2
InChIKeyDARGMLFDAKQLSK-UHFFFAOYSA-N
XLogP4.65
TPSA267.04 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.96
LogP ≤ 54.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
2-(hydroxymethyl)-2-(phenylmethoxymethyl)propane-1,3-diol
CID 11974408
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol
CID 131987442
4-hydroxy-6-phenylmethoxyhexanoic acid
CID 130913832
3-(3-phenylmethoxypropanoylamino)propanoic acid
CID 75417899
1-phenyl-4-phenylmethoxybutan-2-one
CID 134894703
N-hydroxy-3-phenylmethoxypropanamide
CID 59082883
1-phenylmethoxyhexane-3,4-dione
CID 561127
9-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300567
3-[2-(2-carboxyethoxymethyl)-2-methyl-3-oxo-3-phenylmethoxypropoxy]propanoic acid
CID 177101859

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid) (CID 174146659) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid) is O=C(O)CCOCc1ccccc1.O=C(O)CCOCc1ccccc1.O=C(O)CCOCc1ccccc1.O=C(O)CCOCc1ccccc1.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid)?
The InChIKey is DARGMLFDAKQLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H12O3.C5H12O4/c4*11-10(12)6-7-13-8-9-4-2-1-3-5-9;6-1-5(2-7,3-8)4-9/h4*1-5H,6-8H2,(H,11,12);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid) has a molecular weight of 856.96 g/mol, XLogP of 4.65, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid) is sourced from PubChem (CID 174146659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).