bis(3-methylpentyl) benzene-1,3-dicarboxylate

C20H30O4 — CID 67161864

IUPACbis(3-methylpentyl) benzene-1,3-dicarboxylate
SMILESCCC(C)CCOC(=O)c1cccc(C(=O)OCCC(C)CC)c1
InChIInChI=1S/C20H30O4/c1-5-15(3)10-12-23-19(21)17-8-7-9-18(14-17)20(22)24-13-11-16(4)6-2/h7-9,14-16H,5-6,10-13H2,1-4H3
InChIKeyGRDJISUTPZBWSO-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.87
Rot. Bonds10

About bis(3-methylpentyl) benzene-1,3-dicarboxylate

bis(3-methylpentyl) benzene-1,3-dicarboxylate (PubChem CID 67161864) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is bis(3-methylpentyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(3-methylpentyl) benzene-1,3-dicarboxylate
PubChem CID67161864
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namebis(3-methylpentyl) benzene-1,3-dicarboxylate
SMILESCCC(C)CCOC(=O)c1cccc(C(=O)OCCC(C)CC)c1
InChIInChI=1S/C20H30O4/c1-5-15(3)10-12-23-19(21)17-8-7-9-18(14-17)20(22)24-13-11-16(4)6-2/h7-9,14-16H,5-6,10-13H2,1-4H3
InChIKeyGRDJISUTPZBWSO-UHFFFAOYSA-N
XLogP4.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
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

bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
diethyl benzene-1,3-dicarboxylate
CID 12491
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
propyl 3-acetylbenzoate
CID 153251461
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91737153
3-(3-chlorobenzoyl)oxypentyl 3-chlorobenzoate
CID 23125966
(5,5-difluoro-3-methylpentyl) benzoate
CID 132601505
3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730802
3-propan-2-yloxypentyl benzoate
CID 174507788

Frequently Asked Questions

What is the IUPAC name of bis(3-methylpentyl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(3-methylpentyl) benzene-1,3-dicarboxylate (CID 67161864) is bis(3-methylpentyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(3-methylpentyl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(3-methylpentyl) benzene-1,3-dicarboxylate is CCC(C)CCOC(=O)c1cccc(C(=O)OCCC(C)CC)c1.
What is the InChIKey of bis(3-methylpentyl) benzene-1,3-dicarboxylate?
The InChIKey is GRDJISUTPZBWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-15(3)10-12-23-19(21)17-8-7-9-18(14-17)20(22)24-13-11-16(4)6-2/h7-9,14-16H,5-6,10-13H2,1-4H3.
What are the key properties of bis(3-methylpentyl) benzene-1,3-dicarboxylate?
bis(3-methylpentyl) benzene-1,3-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylpentyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 67161864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).