2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid

C18H28O11 — CID 70595915

IUPAC2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7.C8H6O4/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;9-7(10)5-3-1-2-4-6(5)8(11)12/h11-16H,1-8H2;1-4H,(H,9,10)(H,11,12)
InChIKeyYJJVYCJIQMIVDX-UHFFFAOYSA-N
MW420.41 g/mol
LogP-1.99
Rot. Bonds12

About 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid

2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid (PubChem CID 70595915) has the molecular formula C18H28O11 and a molecular weight of 420.41 g/mol. Its IUPAC name is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
PubChem CID70595915
Molecular FormulaC18H28O11
Molecular Weight420.41 g/mol
Exact Mass420.16
IUPAC Name2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/C10H22O7.C8H6O4/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;9-7(10)5-3-1-2-4-6(5)8(11)12/h11-16H,1-8H2;1-4H,(H,9,10)(H,11,12)
InChIKeyYJJVYCJIQMIVDX-UHFFFAOYSA-N
XLogP-1.99
TPSA205.21 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 5-1.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

benzoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 67584287
2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 158388365
2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid
CID 160663984
2-[2-[2,2-bis[(2-carboxybenzoyl)oxymethyl]butoxymethyl]-2-[(2-carboxybenzoyl)oxymethyl]butoxy]carbonylbenzoic acid
CID 162518500
methanediol;phthalic acid
CID 70525231
2-(hydroxymethyl)-2-(phenylmethoxymethyl)propane-1,3-diol
CID 11974408
2,2-dimethylpropane-1,3-diol;phthalic acid
CID 159239646
2-[[2,2-bis(hydroxymethyl)-3-phenoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 175594454
butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 159232448
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate
CID 139632726
phthalic acid;silicic acid
CID 159320374

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid?
The IUPAC name of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid (CID 70595915) is 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid.
What is the SMILES notation for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid?
The canonical SMILES for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid is O=C(O)c1ccccc1C(=O)O.OCC(CO)(CO)COCC(CO)(CO)CO.
What is the InChIKey of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid?
The InChIKey is YJJVYCJIQMIVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O7.C8H6O4/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;9-7(10)5-3-1-2-4-6(5)8(11)12/h11-16H,1-8H2;1-4H,(H,9,10)(H,11,12).
What are the key properties of 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid?
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid has a molecular weight of 420.41 g/mol, XLogP of -1.99, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid is sourced from PubChem (CID 70595915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).