4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid

C18H26O8 — CID 101322039

IUPAC4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(COCCCCO)c(COCCCCO)c(C(=O)O)c1
InChIInChI=1S/C18H26O8/c19-5-1-3-7-25-11-14-9-13(17(21)22)10-15(18(23)24)16(14)12-26-8-4-2-6-20/h9-10,19-20H,1-8,11-12H2,(H,21,22)(H,23,24)
InChIKeyKURURNHDINUXQB-UHFFFAOYSA-N
MW370.40 g/mol
LogP1.66
Rot. Bonds14

About 4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid

4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid (PubChem CID 101322039) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is 4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid
PubChem CID101322039
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(COCCCCO)c(COCCCCO)c(C(=O)O)c1
InChIInChI=1S/C18H26O8/c19-5-1-3-7-25-11-14-9-13(17(21)22)10-15(18(23)24)16(14)12-26-8-4-2-6-20/h9-10,19-20H,1-8,11-12H2,(H,21,22)(H,23,24)
InChIKeyKURURNHDINUXQB-UHFFFAOYSA-N
XLogP1.66
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Monobutyl phthalate
CID 8575
Trioctyl trimellitate
CID 18725
Mono(2-ethylhexyl) phthalate
CID 20393
Trimellitic anhydride
CID 11089
Pyromellitic Acid
CID 6961
Trimellitic acid
CID 10708
Trimethyl 1,2,4-benzenetricarboxylate
CID 17159
Monoethyl phthalate
CID 75318
Mono(2-ethyl-5-oxohexyl)phthalate
CID 119096
Mono-2-ethyl-5-hydroxyhexyl phthalate
CID 170295
Triallyl trimellitate
CID 75903
Triisodecyl Trimellitate
CID 169794

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid (CID 101322039) is 4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(COCCCCO)c(COCCCCO)c(C(=O)O)c1.
What is the InChIKey of 4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is KURURNHDINUXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O8/c19-5-1-3-7-25-11-14-9-13(17(21)22)10-15(18(23)24)16(14)12-26-8-4-2-6-20/h9-10,19-20H,1-8,11-12H2,(H,21,22)(H,23,24).
What are the key properties of 4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid?
4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 370.40 g/mol, XLogP of 1.66, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101322039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).