butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid

C18H26O11 — CID 159232448

IUPACbutanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
SMILESCCC(CO)(CO)CO.O=C(O)CCC(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C6H14O3.C4H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-6(3-7,4-8)5-9;5-3(6)1-2-4(7)8/h1-4H,(H,9,10)(H,11,12);7-9H,2-5H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyKTBQZYOLSQQAHJ-UHFFFAOYSA-N
MW418.40 g/mol
LogP0.38
Rot. Bonds9

About butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid

butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid (PubChem CID 159232448) has the molecular formula C18H26O11 and a molecular weight of 418.40 g/mol. Its IUPAC name is butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid.

Molecular Properties

Compound Namebutanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
PubChem CID159232448
Molecular FormulaC18H26O11
Molecular Weight418.40 g/mol
Exact Mass418.15
IUPAC Namebutanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
SMILESCCC(CO)(CO)CO.O=C(O)CCC(=O)O.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C6H14O3.C4H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-6(3-7,4-8)5-9;5-3(6)1-2-4(7)8/h1-4H,(H,9,10)(H,11,12);7-9H,2-5H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyKTBQZYOLSQQAHJ-UHFFFAOYSA-N
XLogP0.38
TPSA209.89 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 50.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;phthalic acid;propane-1,3-diol
CID 45157523
2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 158388365
sodium;butanedioic acid;hydride;phthalic acid
CID 174701100
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid
CID 68846605
2,2-dimethylpropane-1,3-diol;phthalic acid
CID 159239646
2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid
CID 155387606
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 70595915
2,2-bis(hydroxymethyl)propane-1,3-diol;but-2-enedioic acid;phthalic acid
CID 160663984
methanediol;phthalic acid
CID 70525231
phthalic acid;propanal
CID 160555514
decanedioic acid;phthalic acid
CID 67564124
butanedioic acid;2-hydroxybenzoic acid
CID 68741404

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid?
The IUPAC name of butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid (CID 159232448) is butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid.
What is the SMILES notation for butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid?
The canonical SMILES for butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid is CCC(CO)(CO)CO.O=C(O)CCC(=O)O.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid?
The InChIKey is KTBQZYOLSQQAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H14O3.C4H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-2-6(3-7,4-8)5-9;5-3(6)1-2-4(7)8/h1-4H,(H,9,10)(H,11,12);7-9H,2-5H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid?
butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid has a molecular weight of 418.40 g/mol, XLogP of 0.38, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid is sourced from PubChem (CID 159232448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).