hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid

C15H22O5 — CID 174402380

IUPAChexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid
SMILESCCCCCCO.Cc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H8O4.C6H14O/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;1-2-3-4-5-6-7/h2-4H,1H3,(H,10,11)(H,12,13);7H,2-6H2,1H3
InChIKeyFCAYMNUSTJBJMZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.95
Rot. Bonds6

About hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid

hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174402380) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namehexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid
PubChem CID174402380
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namehexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid
SMILESCCCCCCO.Cc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H8O4.C6H14O/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;1-2-3-4-5-6-7/h2-4H,1H3,(H,10,11)(H,12,13);7H,2-6H2,1H3
InChIKeyFCAYMNUSTJBJMZ-UHFFFAOYSA-N
XLogP2.95
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.95
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

benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
3-methyl-5-nonan-2-yloxycarbonylbenzoic acid
CID 68780692
benzene-1,3,5-tricarboxylic acid;tris(octanamide)
CID 67992226
benzene-1,3,5-tricarboxylic acid;tris(heptanamide)
CID 67992233
3-[butyl(methyl)carbamoyl]-5-methylbenzoic acid
CID 68655036
benzene-1,3,5-tricarboxylic acid;tris(hexanamide)
CID 67992130
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
3,5-dimethylbenzoic acid;octan-2-yl nitrite
CID 160913925
3,5-dihexylbenzoic acid
CID 141246135
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307

Frequently Asked Questions

What is the IUPAC name of hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid (CID 174402380) is hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid is CCCCCCO.Cc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is FCAYMNUSTJBJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C6H14O/c1-5-2-6(8(10)11)4-7(3-5)9(12)13;1-2-3-4-5-6-7/h2-4H,1H3,(H,10,11)(H,12,13);7H,2-6H2,1H3.
What are the key properties of hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid?
hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174402380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).