dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate

C19H28O5 — CID 143850417

IUPACdibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
SMILESCCCCOC(=O)c1c(C)c(O)c(C)c(C(=O)OCCCC)c1C
InChIInChI=1S/C19H28O5/c1-6-8-10-23-18(21)15-12(3)16(14(5)17(20)13(15)4)19(22)24-11-9-7-2/h20H,6-11H2,1-5H3
InChIKeyDEASNUVYCLETKY-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.23
Rot. Bonds8

About dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate

dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate (PubChem CID 143850417) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
PubChem CID143850417
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Namedibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
SMILESCCCCOC(=O)c1c(C)c(O)c(C)c(C(=O)OCCCC)c1C
InChIInChI=1S/C19H28O5/c1-6-8-10-23-18(21)15-12(3)16(14(5)17(20)13(15)4)19(22)24-11-9-7-2/h20H,6-11H2,1-5H3
InChIKeyDEASNUVYCLETKY-UHFFFAOYSA-N
XLogP4.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.23
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

dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate
CID 59638639
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
butyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate
CID 177152790
butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate
CID 176829282
dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate
CID 56971607
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
propyl 2-butyl-3,4,5,6-tetrahydroxybenzoate
CID 141351148
hexyl 2,3-dihydroxy-4,5,6-triiodobenzoate
CID 140500004
bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175469455
butyl 6-azido-2-hydroxy-3-methylbenzoate
CID 118639536

Frequently Asked Questions

What is the IUPAC name of dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate?
The IUPAC name of dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate (CID 143850417) is dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate?
The canonical SMILES for dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate is CCCCOC(=O)c1c(C)c(O)c(C)c(C(=O)OCCCC)c1C.
What is the InChIKey of dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate?
The InChIKey is DEASNUVYCLETKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-6-8-10-23-18(21)15-12(3)16(14(5)17(20)13(15)4)19(22)24-11-9-7-2/h20H,6-11H2,1-5H3.
What are the key properties of dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate?
dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate has a molecular weight of 336.43 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 143850417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).