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

C22H38O8 — CID 70538106

IUPACbenzene-1,3-dicarboxylic acid;bis(4-methylhexane-1,1-diol)
SMILESCCC(C)CCC(O)O.CCC(C)CCC(O)O.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.2C7H16O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-3-6(2)4-5-7(8)9/h1-4H,(H,9,10)(H,11,12);2*6-9H,3-5H2,1-2H3
InChIKeyKJFNUMDWFRRTJE-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.33
Rot. Bonds10

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

benzene-1,3-dicarboxylic acid;bis(4-methylhexane-1,1-diol) (PubChem CID 70538106) has the molecular formula C22H38O8 and a molecular weight of 430.54 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;bis(4-methylhexane-1,1-diol).

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;bis(4-methylhexane-1,1-diol)
PubChem CID70538106
Molecular FormulaC22H38O8
Molecular Weight430.54 g/mol
Exact Mass430.26
IUPAC Namebenzene-1,3-dicarboxylic acid;bis(4-methylhexane-1,1-diol)
SMILESCCC(C)CCC(O)O.CCC(C)CCC(O)O.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.2C7H16O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-3-6(2)4-5-7(8)9/h1-4H,(H,9,10)(H,11,12);2*6-9H,3-5H2,1-2H3
InChIKeyKJFNUMDWFRRTJE-UHFFFAOYSA-N
XLogP3.33
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 53.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol)
CID 70478069
bis(3-methylpentyl) benzene-1,3-dicarboxylate
CID 67161864
3-(2-methylbutylsulfonyl)benzoic acid
CID 55037276
3-(3-hydroxypentyl)benzoic acid
CID 174536442
3-(1,5-dihydroxyhexyl)benzoic acid
CID 175571650
benzene-1,3-dicarboxylic acid;titanium
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
3-(2-hydroxybutanoyloxycarbonyl)benzoic acid
CID 174611805
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;bis(4-methylhexane-1,1-diol)?
The IUPAC name of benzene-1,3-dicarboxylic acid;bis(4-methylhexane-1,1-diol) (CID 70538106) is benzene-1,3-dicarboxylic acid;bis(4-methylhexane-1,1-diol).
What is the SMILES notation for benzene-1,3-dicarboxylic acid;bis(4-methylhexane-1,1-diol)?
The canonical SMILES for benzene-1,3-dicarboxylic acid;bis(4-methylhexane-1,1-diol) is CCC(C)CCC(O)O.CCC(C)CCC(O)O.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;bis(4-methylhexane-1,1-diol)?
The InChIKey is KJFNUMDWFRRTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C7H16O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-3-6(2)4-5-7(8)9/h1-4H,(H,9,10)(H,11,12);2*6-9H,3-5H2,1-2H3.
What are the key properties of benzene-1,3-dicarboxylic acid;bis(4-methylhexane-1,1-diol)?
benzene-1,3-dicarboxylic acid;bis(4-methylhexane-1,1-diol) has a molecular weight of 430.54 g/mol, XLogP of 3.33, 10 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(4-methylhexane-1,1-diol) is sourced from PubChem (CID 70538106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).