5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid

C13H16O5 — CID 67919849

IUPAC5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(CCCCO)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C13H16O5/c1-8-9(4-2-3-5-14)6-10(12(15)16)7-11(8)13(17)18/h6-7,14H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyMRCUCKOTADRHDX-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.71
Rot. Bonds6

About 5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid

5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid (PubChem CID 67919849) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid
PubChem CID67919849
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(CCCCO)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C13H16O5/c1-8-9(4-2-3-5-14)6-10(12(15)16)7-11(8)13(17)18/h6-7,14H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyMRCUCKOTADRHDX-UHFFFAOYSA-N
XLogP1.71
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid
CID 101322087
4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322099
3-(2-hydroxyethyl)-4,5-dimethylbenzoic acid
CID 117284500
6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid
CID 19899365
4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid
CID 101322039
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
2,3-bis(6-hydroxyhexyl)terephthalic acid
CID 18466289
4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid
CID 150178200
2-heptadecylterephthalic acid
CID 19597057
3-(3-hydroxypropyl)-2,7-dimethyl-1H-indole-5-carboxylic acid
CID 83964611
hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid
CID 174402380
3,4-dimethyl-5-(3-oxopropyl)benzoic acid
CID 117294638

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid (CID 67919849) is 5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid is Cc1c(CCCCO)cc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is MRCUCKOTADRHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8-9(4-2-3-5-14)6-10(12(15)16)7-11(8)13(17)18/h6-7,14H,2-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid?
5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybutyl)-4-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 67919849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).