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

C21H32O4 — CID 69125695

IUPACbis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate
SMILESCCC(OC(=O)c1cccc(C)c1C(=O)OC(CC)C(C)C)C(C)C
InChIInChI=1S/C21H32O4/c1-8-17(13(3)4)24-20(22)16-12-10-11-15(7)19(16)21(23)25-18(9-2)14(5)6/h10-14,17-18H,8-9H2,1-7H3
InChIKeyAKAWFIXYXGQTDX-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.18
Rot. Bonds8

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

bis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate (PubChem CID 69125695) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is bis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate
PubChem CID69125695
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namebis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate
SMILESCCC(OC(=O)c1cccc(C)c1C(=O)OC(CC)C(C)C)C(C)C
InChIInChI=1S/C21H32O4/c1-8-17(13(3)4)24-20(22)16-12-10-11-15(7)19(16)21(23)25-18(9-2)14(5)6/h10-14,17-18H,8-9H2,1-7H3
InChIKeyAKAWFIXYXGQTDX-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 66629183
2-bromo-6-(2-methylpentan-3-yloxycarbonyl)benzoic acid
CID 69124393
1-O-dodecyl 2-O-(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 91719615
1-aminopropyl 2-methylbenzoate
CID 174943529
bis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate
CID 87093550
ethyl 2-(2-chloropropanoyl)-3-methylbenzoate
CID 134631728
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid
CID 139909226
ethyl 2,6-dimethylbenzoate
CID 520807
2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid
CID 21117283
2-(2-amino-6-methylbenzoyl)oxybutanoic acid
CID 64661796
[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-6-methylbenzoate
CID 61323252

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate?
The IUPAC name of bis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate (CID 69125695) is bis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate is CCC(OC(=O)c1cccc(C)c1C(=O)OC(CC)C(C)C)C(C)C.
What is the InChIKey of bis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate?
The InChIKey is AKAWFIXYXGQTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-8-17(13(3)4)24-20(22)16-12-10-11-15(7)19(16)21(23)25-18(9-2)14(5)6/h10-14,17-18H,8-9H2,1-7H3.
What are the key properties of bis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate?
bis(2-methylpentan-3-yl) 3-methylbenzene-1,2-dicarboxylate has a molecular weight of 348.48 g/mol, XLogP of 5.18, 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) 3-methylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 69125695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).