bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate

C20H30O4 — CID 66629183

IUPACbis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
SMILESCCC(OC(=O)c1ccccc1C(=O)OC(CC)C(C)C)C(C)C
InChIInChI=1S/C20H30O4/c1-7-17(13(3)4)23-19(21)15-11-9-10-12-16(15)20(22)24-18(8-2)14(5)6/h9-14,17-18H,7-8H2,1-6H3
InChIKeyZLNLFXCARHAEHE-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.87
Rot. Bonds8

About bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate

bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate (PubChem CID 66629183) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
PubChem CID66629183
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namebis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
SMILESCCC(OC(=O)c1ccccc1C(=O)OC(CC)C(C)C)C(C)C
InChIInChI=1S/C20H30O4/c1-7-17(13(3)4)23-19(21)15-11-9-10-12-16(15)20(22)24-18(8-2)14(5)6/h9-14,17-18H,7-8H2,1-6H3
InChIKeyZLNLFXCARHAEHE-UHFFFAOYSA-N
XLogP4.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 91719615
bis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate
CID 69125695
2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid
CID 69124393
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
2-methylpentan-3-yl 2-phenylbutanoate
CID 91691821
2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
CID 68536363
4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid
CID 139911678
bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate
CID 6424146
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid
CID 167613597
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate (CID 66629183) is bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate is CCC(OC(=O)c1ccccc1C(=O)OC(CC)C(C)C)C(C)C.
What is the InChIKey of bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate?
The InChIKey is ZLNLFXCARHAEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-7-17(13(3)4)23-19(21)15-11-9-10-12-16(15)20(22)24-18(8-2)14(5)6/h9-14,17-18H,7-8H2,1-6H3.
What are the key properties of bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate?
bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 66629183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).