bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate

C19H28O4 — CID 138733994

IUPACbis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate
SMILESCCCc1cccc(C(=O)OCC(C)C)c1C(=O)OCC(C)C
InChIInChI=1S/C19H28O4/c1-6-8-15-9-7-10-16(18(20)22-11-13(2)3)17(15)19(21)23-12-14(4)5/h7,9-10,13-14H,6,8,11-12H2,1-5H3
InChIKeyNDVUCEAUCXMYFM-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.26
Rot. Bonds8

About bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate

bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate (PubChem CID 138733994) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate
PubChem CID138733994
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namebis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate
SMILESCCCc1cccc(C(=O)OCC(C)C)c1C(=O)OCC(C)C
InChIInChI=1S/C19H28O4/c1-6-8-15-9-7-10-16(18(20)22-11-13(2)3)17(15)19(21)23-12-14(4)5/h7,9-10,13-14H,6,8,11-12H2,1-5H3
InChIKeyNDVUCEAUCXMYFM-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
CID 23502306
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
2-methylpropyl 2-[2-(methylamino)ethyl]benzoate
CID 104548518
dibenzyl 3-butylbenzene-1,2-dicarboxylate
CID 23615592
ethyl 2-amino-3-propylbenzoate
CID 60835647
1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91711567
2-methylpropyl 2,6-difluorobenzoate
CID 587969
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
2-(10-methylundecyl)-6-propoxycarbonylbenzoic acid
CID 160726313
2-O-[2-(diethylamino)ethyl] 1-O-(2-methylpropyl) 3-aminobenzene-1,2-dicarboxylate;hydrobromide
CID 24841871
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
2-methylpropyl 2-bromo-3-methylbenzoate
CID 171989965

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate (CID 138733994) is bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate is CCCc1cccc(C(=O)OCC(C)C)c1C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate?
The InChIKey is NDVUCEAUCXMYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-6-8-15-9-7-10-16(18(20)22-11-13(2)3)17(15)19(21)23-12-14(4)5/h7,9-10,13-14H,6,8,11-12H2,1-5H3.
What are the key properties of bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate?
bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate has a molecular weight of 320.43 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 3-propylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 138733994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).