bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate

C24H36Cl2O4 — CID 69125562

IUPACbis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate
SMILESCCC(CCC(C)C)OC(=O)c1cc(Cl)c(Cl)cc1C(=O)OC(CC)CCC(C)C
InChIInChI=1S/C24H36Cl2O4/c1-7-17(11-9-15(3)4)29-23(27)19-13-21(25)22(26)14-20(19)24(28)30-18(8-2)12-10-16(5)6/h13-18H,7-12H2,1-6H3
InChIKeyJMBBABSMBMDHML-UHFFFAOYSA-N
MW459.45 g/mol
LogP7.74
Rot. Bonds12

About bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate

bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate (PubChem CID 69125562) has the molecular formula C24H36Cl2O4 and a molecular weight of 459.45 g/mol. Its IUPAC name is bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate
PubChem CID69125562
Molecular FormulaC24H36Cl2O4
Molecular Weight459.45 g/mol
Exact Mass458.20
IUPAC Namebis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate
SMILESCCC(CCC(C)C)OC(=O)c1cc(Cl)c(Cl)cc1C(=O)OC(CC)CCC(C)C
InChIInChI=1S/C24H36Cl2O4/c1-7-17(11-9-15(3)4)29-23(27)19-13-21(25)22(26)14-20(19)24(28)30-18(8-2)12-10-16(5)6/h13-18H,7-12H2,1-6H3
InChIKeyJMBBABSMBMDHML-UHFFFAOYSA-N
XLogP7.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate
CID 69124828
4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 139911680
5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid
CID 139911687
bis(6-ethyloctan-3-yl) benzene-1,2-dicarboxylate
CID 6424146
bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate
CID 69124711
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772
4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid
CID 69124377
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
3,4-bis(octan-3-yloxycarbonyl)benzoic acid
CID 137359169
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 69124389
1-(dibutylamino)butan-2-yl 4-amino-2-chlorobenzoate
CID 24994467

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate?
The IUPAC name of bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate (CID 69125562) is bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate?
The canonical SMILES for bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate is CCC(CCC(C)C)OC(=O)c1cc(Cl)c(Cl)cc1C(=O)OC(CC)CCC(C)C.
What is the InChIKey of bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate?
The InChIKey is JMBBABSMBMDHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36Cl2O4/c1-7-17(11-9-15(3)4)29-23(27)19-13-21(25)22(26)14-20(19)24(28)30-18(8-2)12-10-16(5)6/h13-18H,7-12H2,1-6H3.
What are the key properties of bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate?
bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate has a molecular weight of 459.45 g/mol, XLogP of 7.74, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 69125562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).