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

C26H41ClO4 — CID 69124828

IUPACbis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate
SMILESCCc1cc(C(=O)OC(CC)CCC(C)C)c(C(=O)OC(CC)CCC(C)C)cc1Cl
InChIInChI=1S/C26H41ClO4/c1-8-19-15-22(25(28)30-20(9-2)13-11-17(4)5)23(16-24(19)27)26(29)31-21(10-3)14-12-18(6)7/h15-18,20-21H,8-14H2,1-7H3
InChIKeyQDTIDWUBDCXBPN-UHFFFAOYSA-N
MW453.06 g/mol
LogP7.65
Rot. Bonds13

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

bis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate (PubChem CID 69124828) has the molecular formula C26H41ClO4 and a molecular weight of 453.06 g/mol. Its IUPAC name is bis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate
PubChem CID69124828
Molecular FormulaC26H41ClO4
Molecular Weight453.06 g/mol
Exact Mass452.27
IUPAC Namebis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate
SMILESCCc1cc(C(=O)OC(CC)CCC(C)C)c(C(=O)OC(CC)CCC(C)C)cc1Cl
InChIInChI=1S/C26H41ClO4/c1-8-19-15-22(25(28)30-20(9-2)13-11-17(4)5)23(16-24(19)27)26(29)31-21(10-3)14-12-18(6)7/h15-18,20-21H,8-14H2,1-7H3
InChIKeyQDTIDWUBDCXBPN-UHFFFAOYSA-N
XLogP7.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.06
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate
CID 69125562
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
4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid
CID 69124975
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
propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate
CID 143725945
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-chloro-5-ethylbenzene-1,2-dicarboxylate
CID 69119690
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

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate?
The IUPAC name of bis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate (CID 69124828) is bis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate?
The canonical SMILES for bis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate is CCc1cc(C(=O)OC(CC)CCC(C)C)c(C(=O)OC(CC)CCC(C)C)cc1Cl.
What is the InChIKey of bis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate?
The InChIKey is QDTIDWUBDCXBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClO4/c1-8-19-15-22(25(28)30-20(9-2)13-11-17(4)5)23(16-24(19)27)26(29)31-21(10-3)14-12-18(6)7/h15-18,20-21H,8-14H2,1-7H3.
What are the key properties of bis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate?
bis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate has a molecular weight of 453.06 g/mol, XLogP of 7.65, 13 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-chloro-5-ethylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 69124828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).