bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate

C36H52O8 — CID 160766825

IUPACbis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
SMILESCC(C)CCCOC(=O)c1ccccc1C(=O)OCCCC(C)C.CCCCOC(=O)c1ccccc1C(=O)OCCCC
InChIInChI=1S/C20H30O4.C16H22O4/c1-15(2)9-7-13-23-19(21)17-11-5-6-12-18(17)20(22)24-14-8-10-16(3)4;1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3;7-10H,3-6,11-12H2,1-2H3
InChIKeyRYUCIZCKDZIRLA-UHFFFAOYSA-N
MW612.80 g/mol
LogP8.47
Rot. Bonds18

About bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate

bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate (PubChem CID 160766825) has the molecular formula C36H52O8 and a molecular weight of 612.80 g/mol. Its IUPAC name is bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
PubChem CID160766825
Molecular FormulaC36H52O8
Molecular Weight612.80 g/mol
Exact Mass612.37
IUPAC Namebis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
SMILESCC(C)CCCOC(=O)c1ccccc1C(=O)OCCCC(C)C.CCCCOC(=O)c1ccccc1C(=O)OCCCC
InChIInChI=1S/C20H30O4.C16H22O4/c1-15(2)9-7-13-23-19(21)17-11-5-6-12-18(17)20(22)24-14-8-10-16(3)4;1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3;7-10H,3-6,11-12H2,1-2H3
InChIKeyRYUCIZCKDZIRLA-UHFFFAOYSA-N
XLogP8.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
1-O-(4-methylpentyl) 2-O-octan-4-yl benzene-1,2-dicarboxylate
CID 6423648
4-methylpentyl 2-methylbenzoate
CID 576918
1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
CID 6424033
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
CID 90184870

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate?
The IUPAC name of bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate (CID 160766825) is bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate?
The canonical SMILES for bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate is CC(C)CCCOC(=O)c1ccccc1C(=O)OCCCC(C)C.CCCCOC(=O)c1ccccc1C(=O)OCCCC.
What is the InChIKey of bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate?
The InChIKey is RYUCIZCKDZIRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4.C16H22O4/c1-15(2)9-7-13-23-19(21)17-11-5-6-12-18(17)20(22)24-14-8-10-16(3)4;1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3;7-10H,3-6,11-12H2,1-2H3.
What are the key properties of bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate?
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate has a molecular weight of 612.80 g/mol, XLogP of 8.47, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 160766825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).