methanol;3,4,5-trihexylbenzoic acid

C26H46O3 — CID 18509998

IUPACmethanol;3,4,5-trihexylbenzoic acid
SMILESCCCCCCc1cc(C(=O)O)cc(CCCCCC)c1CCCCCC.CO
InChIInChI=1S/C25H42O2.CH4O/c1-4-7-10-13-16-21-19-23(25(26)27)20-22(17-14-11-8-5-2)24(21)18-15-12-9-6-3;1-2/h19-20H,4-18H2,1-3H3,(H,26,27);2H,1H3
InChIKeyPQAWPFMWVCLPDW-UHFFFAOYSA-N
MW406.65 g/mol
LogP7.36
Rot. Bonds16

About methanol;3,4,5-trihexylbenzoic acid

methanol;3,4,5-trihexylbenzoic acid (PubChem CID 18509998) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is methanol;3,4,5-trihexylbenzoic acid.

Molecular Properties

Compound Namemethanol;3,4,5-trihexylbenzoic acid
PubChem CID18509998
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Namemethanol;3,4,5-trihexylbenzoic acid
SMILESCCCCCCc1cc(C(=O)O)cc(CCCCCC)c1CCCCCC.CO
InChIInChI=1S/C25H42O2.CH4O/c1-4-7-10-13-16-21-19-23(25(26)27)20-22(17-14-11-8-5-2)24(21)18-15-12-9-6-3;1-2/h19-20H,4-18H2,1-3H3,(H,26,27);2H,1H3
InChIKeyPQAWPFMWVCLPDW-UHFFFAOYSA-N
XLogP7.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-didodecylbenzoic acid
CID 71073316
2-heptadecylterephthalic acid
CID 19597057
3,5-dihexylbenzoic acid
CID 141246135
2,3-dihydroxy-5,6-dioctylbenzoic acid
CID 87859104
sodium 4-carboxy-2-dodecylphenolate
CID 101311252
3-hydroxy-4-undecylbenzoic acid
CID 101311225
4,5-bis(6-hydroxyhexyl)benzene-1,3-dicarboxylic acid
CID 101322087
7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 173005685
7-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 173005727
3-bromo-4-hexylbenzoic acid
CID 45072108
3-bromo-4-octylbenzoic acid
CID 23333446
3-dodecyl-4-phenylbenzoic acid
CID 19933758

Frequently Asked Questions

What is the IUPAC name of methanol;3,4,5-trihexylbenzoic acid?
The IUPAC name of methanol;3,4,5-trihexylbenzoic acid (CID 18509998) is methanol;3,4,5-trihexylbenzoic acid.
What is the SMILES notation for methanol;3,4,5-trihexylbenzoic acid?
The canonical SMILES for methanol;3,4,5-trihexylbenzoic acid is CCCCCCc1cc(C(=O)O)cc(CCCCCC)c1CCCCCC.CO.
What is the InChIKey of methanol;3,4,5-trihexylbenzoic acid?
The InChIKey is PQAWPFMWVCLPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2.CH4O/c1-4-7-10-13-16-21-19-23(25(26)27)20-22(17-14-11-8-5-2)24(21)18-15-12-9-6-3;1-2/h19-20H,4-18H2,1-3H3,(H,26,27);2H,1H3.
What are the key properties of methanol;3,4,5-trihexylbenzoic acid?
methanol;3,4,5-trihexylbenzoic acid has a molecular weight of 406.65 g/mol, XLogP of 7.36, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;3,4,5-trihexylbenzoic acid is sourced from PubChem (CID 18509998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).