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

C23H38O12 — CID 175322023

IUPACbenzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid
SMILESCC(C)(CO)CO.O=C(O)CCCCC(=O)O.O=C(O)c1cccc(C(=O)O)c1.OCCCCO
InChIInChI=1S/C8H6O4.C6H10O4.C5H12O2.C4H10O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;7-5(8)3-1-2-4-6(9)10;1-5(2,3-6)4-7;5-3-1-2-4-6/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);6-7H,3-4H2,1-2H3;5-6H,1-4H2
InChIKeySNMIAGOKGUJTDM-UHFFFAOYSA-N
MW506.55 g/mol
LogP1.55
Rot. Bonds12

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

benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid (PubChem CID 175322023) has the molecular formula C23H38O12 and a molecular weight of 506.55 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid
PubChem CID175322023
Molecular FormulaC23H38O12
Molecular Weight506.55 g/mol
Exact Mass506.24
IUPAC Namebenzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid
SMILESCC(C)(CO)CO.O=C(O)CCCCC(=O)O.O=C(O)c1cccc(C(=O)O)c1.OCCCCO
InChIInChI=1S/C8H6O4.C6H10O4.C5H12O2.C4H10O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;7-5(8)3-1-2-4-6(9)10;1-5(2,3-6)4-7;5-3-1-2-4-6/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);6-7H,3-4H2,1-2H3;5-6H,1-4H2
InChIKeySNMIAGOKGUJTDM-UHFFFAOYSA-N
XLogP1.55
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 51.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-dicarboxylic acid;hexanedioic acid;hexane-1,6-diol
CID 67386946
benzene-1,3-dicarboxylic acid;hexanedioic acid;2,2,4-trimethylpentane-1,3-diol
CID 6455878
benzene-1,3-dicarboxylic acid;ethane-1,2-diol;terephthalic acid
CID 23364686
benzene-1,3-dicarboxylic acid;hexanedioic acid;2-(2-hydroxyethoxy)ethanol;propane-1,2-diol
CID 170852140
benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid
CID 159017854
CID 159629695
CID 159629695
2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid
CID 170852170
3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol
CID 69129332
benzoic acid;2,2-dimethylpropane-1,3-diol;2-oxo-2-phenylacetic acid
CID 90416773
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxamide;hexanedioic acid
CID 175137558
butanedioic acid;propane-1,3-diol;terephthalic acid
CID 163992644

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid?
The IUPAC name of benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid (CID 175322023) is benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid?
The canonical SMILES for benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid is CC(C)(CO)CO.O=C(O)CCCCC(=O)O.O=C(O)c1cccc(C(=O)O)c1.OCCCCO.
What is the InChIKey of benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid?
The InChIKey is SNMIAGOKGUJTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H10O4.C5H12O2.C4H10O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;7-5(8)3-1-2-4-6(9)10;1-5(2,3-6)4-7;5-3-1-2-4-6/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);6-7H,3-4H2,1-2H3;5-6H,1-4H2.
What are the key properties of benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid?
benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid has a molecular weight of 506.55 g/mol, XLogP of 1.55, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;butane-1,4-diol;2,2-dimethylpropane-1,3-diol;hexanedioic acid is sourced from PubChem (CID 175322023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).