phthalic acid;2,2,4-trimethylpentane-1,3-diol

C16H24O6 — CID 86754841

IUPACphthalic acid;2,2,4-trimethylpentane-1,3-diol
SMILESCC(C)C(O)C(C)(C)CO.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C8H18O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-6(2)7(10)8(3,4)5-9/h1-4H,(H,9,10)(H,11,12);6-7,9-10H,5H2,1-4H3
InChIKeyKGNIIRKHIYIMMM-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.10
Rot. Bonds5

About phthalic acid;2,2,4-trimethylpentane-1,3-diol

phthalic acid;2,2,4-trimethylpentane-1,3-diol (PubChem CID 86754841) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is phthalic acid;2,2,4-trimethylpentane-1,3-diol.

Molecular Properties

Compound Namephthalic acid;2,2,4-trimethylpentane-1,3-diol
PubChem CID86754841
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Namephthalic acid;2,2,4-trimethylpentane-1,3-diol
SMILESCC(C)C(O)C(C)(C)CO.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C8H18O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-6(2)7(10)8(3,4)5-9/h1-4H,(H,9,10)(H,11,12);6-7,9-10H,5H2,1-4H3
InChIKeyKGNIIRKHIYIMMM-UHFFFAOYSA-N
XLogP2.10
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol)
CID 70478069
2,2-dimethylpropane-1,3-diol;phthalic acid
CID 159239646
dibutyl benzene-1,2-dicarboxylate;2-methylpropanoic acid;2,2,4-trimethylpentane-1,3-diol
CID 67537114
benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol
CID 6455878
2-methylpropane;2,2,4-trimethylpentane-1,3-diol
CID 160920366
2,2,4-trimethylpentane-1,3-diol;hydrate
CID 176902266
2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 158388365
methanediol;phthalic acid
CID 70525231
benzoic acid;2,2-dimethylpentane-1,3-diol
CID 66725246
2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid
CID 69304436
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665

Frequently Asked Questions

What is the IUPAC name of phthalic acid;2,2,4-trimethylpentane-1,3-diol?
The IUPAC name of phthalic acid;2,2,4-trimethylpentane-1,3-diol (CID 86754841) is phthalic acid;2,2,4-trimethylpentane-1,3-diol.
What is the SMILES notation for phthalic acid;2,2,4-trimethylpentane-1,3-diol?
The canonical SMILES for phthalic acid;2,2,4-trimethylpentane-1,3-diol is CC(C)C(O)C(C)(C)CO.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of phthalic acid;2,2,4-trimethylpentane-1,3-diol?
The InChIKey is KGNIIRKHIYIMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C8H18O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-6(2)7(10)8(3,4)5-9/h1-4H,(H,9,10)(H,11,12);6-7,9-10H,5H2,1-4H3.
What are the key properties of phthalic acid;2,2,4-trimethylpentane-1,3-diol?
phthalic acid;2,2,4-trimethylpentane-1,3-diol has a molecular weight of 312.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phthalic acid;2,2,4-trimethylpentane-1,3-diol is sourced from PubChem (CID 86754841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).