dihexyl 3-hydroxybenzene-1,2-dicarboxylate

C20H30O5 — CID 151135672

IUPACdihexyl 3-hydroxybenzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1cccc(O)c1C(=O)OCCCCCC
InChIInChI=1S/C20H30O5/c1-3-5-7-9-14-24-19(22)16-12-11-13-17(21)18(16)20(23)25-15-10-8-6-4-2/h11-13,21H,3-10,14-15H2,1-2H3
InChIKeyMVDWOHOFMWDREN-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.87
Rot. Bonds12

About dihexyl 3-hydroxybenzene-1,2-dicarboxylate

dihexyl 3-hydroxybenzene-1,2-dicarboxylate (PubChem CID 151135672) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is dihexyl 3-hydroxybenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedihexyl 3-hydroxybenzene-1,2-dicarboxylate
PubChem CID151135672
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Namedihexyl 3-hydroxybenzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1cccc(O)c1C(=O)OCCCCCC
InChIInChI=1S/C20H30O5/c1-3-5-7-9-14-24-19(22)16-12-11-13-17(21)18(16)20(23)25-15-10-8-6-4-2/h11-13,21H,3-10,14-15H2,1-2H3
InChIKeyMVDWOHOFMWDREN-UHFFFAOYSA-N
XLogP4.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
hexadecyl 2,3-dihydroxybenzoate
CID 14177662
pentadecyl 2,3-dihydroxybenzoate
CID 154094059
icosyl 2-hydroxybenzoate
CID 19044963
hexacosyl 2-hydroxybenzoate
CID 19044965
hexyl 2-hydroxybenzoate
CID 22629
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of dihexyl 3-hydroxybenzene-1,2-dicarboxylate?
The IUPAC name of dihexyl 3-hydroxybenzene-1,2-dicarboxylate (CID 151135672) is dihexyl 3-hydroxybenzene-1,2-dicarboxylate.
What is the SMILES notation for dihexyl 3-hydroxybenzene-1,2-dicarboxylate?
The canonical SMILES for dihexyl 3-hydroxybenzene-1,2-dicarboxylate is CCCCCCOC(=O)c1cccc(O)c1C(=O)OCCCCCC.
What is the InChIKey of dihexyl 3-hydroxybenzene-1,2-dicarboxylate?
The InChIKey is MVDWOHOFMWDREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-3-5-7-9-14-24-19(22)16-12-11-13-17(21)18(16)20(23)25-15-10-8-6-4-2/h11-13,21H,3-10,14-15H2,1-2H3.
What are the key properties of dihexyl 3-hydroxybenzene-1,2-dicarboxylate?
dihexyl 3-hydroxybenzene-1,2-dicarboxylate has a molecular weight of 350.46 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 3-hydroxybenzene-1,2-dicarboxylate is sourced from PubChem (CID 151135672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).