benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol

C22H34O10 — CID 6455878

IUPACbenzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol
SMILESCC(C)C(O)C(C)(C)CO.O=C(O)CCCCC(=O)O.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C8H18O2.C6H10O4/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-6(2)7(10)8(3,4)5-9;7-5(8)3-1-2-4-6(9)10/h1-4H,(H,9,10)(H,11,12);6-7,9-10H,5H2,1-4H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyVBXQNFYUPJNSNJ-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.82
Rot. Bonds10

About benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol

benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol (PubChem CID 6455878) has the molecular formula C22H34O10 and a molecular weight of 458.50 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol
PubChem CID6455878
Molecular FormulaC22H34O10
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Namebenzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol
SMILESCC(C)C(O)C(C)(C)CO.O=C(O)CCCCC(=O)O.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C8H18O2.C6H10O4/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-6(2)7(10)8(3,4)5-9;7-5(8)3-1-2-4-6(9)10/h1-4H,(H,9,10)(H,11,12);6-7,9-10H,5H2,1-4H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyVBXQNFYUPJNSNJ-UHFFFAOYSA-N
XLogP2.82
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 52.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol?
The IUPAC name of benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol (CID 6455878) is benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol?
The canonical SMILES for benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol is CC(C)C(O)C(C)(C)CO.O=C(O)CCCCC(=O)O.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol?
The InChIKey is VBXQNFYUPJNSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C8H18O2.C6H10O4/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-6(2)7(10)8(3,4)5-9;7-5(8)3-1-2-4-6(9)10/h1-4H,(H,9,10)(H,11,12);6-7,9-10H,5H2,1-4H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol?
benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol has a molecular weight of 458.50 g/mol, XLogP of 2.82, 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;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol is sourced from PubChem (CID 6455878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).