benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol)

C24H42O8 — CID 70478069

IUPACbenzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol)
SMILESCC(C)C(O)C(C)(C)CO.CC(C)C(O)C(C)(C)CO.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.2C8H18O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-6(2)7(10)8(3,4)5-9/h1-4H,(H,9,10)(H,11,12);2*6-7,9-10H,5H2,1-4H3
InChIKeyGAGCRXHDYZOCNA-UHFFFAOYSA-N
MW458.59 g/mol
LogP3.13
Rot. Bonds8

About benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol)

benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol) (PubChem CID 70478069) has the molecular formula C24H42O8 and a molecular weight of 458.59 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol).

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol)
PubChem CID70478069
Molecular FormulaC24H42O8
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Namebenzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol)
SMILESCC(C)C(O)C(C)(C)CO.CC(C)C(O)C(C)(C)CO.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.2C8H18O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-6(2)7(10)8(3,4)5-9/h1-4H,(H,9,10)(H,11,12);2*6-7,9-10H,5H2,1-4H3
InChIKeyGAGCRXHDYZOCNA-UHFFFAOYSA-N
XLogP3.13
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 6455878
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CID 86754841
benzene-1,3-dicarboxylic acid;bis(4-methylhexane-1,1-diol)
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CID 159629695
CID 159629695
benzoic acid;2,2-dimethylpentane-1,3-diol
CID 66725246
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CID 87166459
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
CID 23364686
3-[2-hydroxypropyl(methyl)carbamoyl]benzoic acid
CID 62338581

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol)?
The IUPAC name of benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol) (CID 70478069) is benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol).
What is the SMILES notation for benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol)?
The canonical SMILES for benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol) is CC(C)C(O)C(C)(C)CO.CC(C)C(O)C(C)(C)CO.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol)?
The InChIKey is GAGCRXHDYZOCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C8H18O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-6(2)7(10)8(3,4)5-9/h1-4H,(H,9,10)(H,11,12);2*6-7,9-10H,5H2,1-4H3.
What are the key properties of benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol)?
benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol) has a molecular weight of 458.59 g/mol, XLogP of 3.13, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol) is sourced from PubChem (CID 70478069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).