dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate

C19H28O4 — CID 19817771

IUPACdibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1cccc(C(C)C)c1C(=O)OCCCC
InChIInChI=1S/C19H28O4/c1-5-7-12-22-18(20)16-11-9-10-15(14(3)4)17(16)19(21)23-13-8-6-2/h9-11,14H,5-8,12-13H2,1-4H3
InChIKeyICGYMVUXROGDAI-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.72
Rot. Bonds9

About dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate

dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate (PubChem CID 19817771) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate
PubChem CID19817771
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namedibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1cccc(C(C)C)c1C(=O)OCCCC
InChIInChI=1S/C19H28O4/c1-5-7-12-22-18(20)16-11-9-10-15(14(3)4)17(16)19(21)23-13-8-6-2/h9-11,14H,5-8,12-13H2,1-4H3
InChIKeyICGYMVUXROGDAI-UHFFFAOYSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
dibutyl benzene-1,2-dicarboxylate
CID 69108201
dihexyl 3-hydroxybenzene-1,2-dicarboxylate
CID 151135672
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
2,3-bis(butoxycarbonyl)benzenesulfonic acid
CID 140519483
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
CID 6424033
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152

Frequently Asked Questions

What is the IUPAC name of dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate?
The IUPAC name of dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate (CID 19817771) is dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate?
The canonical SMILES for dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate is CCCCOC(=O)c1cccc(C(C)C)c1C(=O)OCCCC.
What is the InChIKey of dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate?
The InChIKey is ICGYMVUXROGDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-7-12-22-18(20)16-11-9-10-15(14(3)4)17(16)19(21)23-13-8-6-2/h9-11,14H,5-8,12-13H2,1-4H3.
What are the key properties of dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate?
dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate has a molecular weight of 320.43 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 3-propan-2-ylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 19817771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).