bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate

C28H44Cl2O4 — CID 71202814

IUPACbis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate
SMILESCC(CCCC(C)(C)Cl)CCOC(=O)c1ccc(C(=O)OCCC(C)CCCC(C)(C)Cl)cc1
InChIInChI=1S/C28H44Cl2O4/c1-21(9-7-17-27(3,4)29)15-19-33-25(31)23-11-13-24(14-12-23)26(32)34-20-16-22(2)10-8-18-28(5,6)30/h11-14,21-22H,7-10,15-20H2,1-6H3
InChIKeyONWBBLUXOSNWAV-UHFFFAOYSA-N
MW515.56 g/mol
LogP8.43
Rot. Bonds16

About bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate

bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate (PubChem CID 71202814) has the molecular formula C28H44Cl2O4 and a molecular weight of 515.56 g/mol. Its IUPAC name is bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate
PubChem CID71202814
Molecular FormulaC28H44Cl2O4
Molecular Weight515.56 g/mol
Exact Mass514.26
IUPAC Namebis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate
SMILESCC(CCCC(C)(C)Cl)CCOC(=O)c1ccc(C(=O)OCCC(C)CCCC(C)(C)Cl)cc1
InChIInChI=1S/C28H44Cl2O4/c1-21(9-7-17-27(3,4)29)15-19-33-25(31)23-11-13-24(14-12-23)26(32)34-20-16-22(2)10-8-18-28(5,6)30/h11-14,21-22H,7-10,15-20H2,1-6H3
InChIKeyONWBBLUXOSNWAV-UHFFFAOYSA-N
XLogP8.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tris(7-chloro-3,7-dimethyloctyl) benzene-1,3,5-tricarboxylate
CID 71202816
3,7-dimethyloctyl 4-hydroxybenzoate
CID 139634402
1-O-heptyl 4-O-(5-methoxy-3-methylpentyl) benzene-1,4-dicarboxylate
CID 91738313
3-(3,3-dimethylbutoxy)butyl 4-propan-2-ylbenzoate
CID 176944051
4-methylheptyl benzoate
CID 163114376
5-methyldecyl benzoate
CID 100952637
(4-methoxy-2-methylbutyl) 4-chlorobenzoate
CID 91716202
4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate
CID 138577922
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
[4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate
CID 139882304
[4-[dimethyl(propan-2-yl)-λ4-sulfanyl]-3-methylbutyl] 4-hydroxybenzoate
CID 126624306

Frequently Asked Questions

What is the IUPAC name of bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate (CID 71202814) is bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate is CC(CCCC(C)(C)Cl)CCOC(=O)c1ccc(C(=O)OCCC(C)CCCC(C)(C)Cl)cc1.
What is the InChIKey of bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate?
The InChIKey is ONWBBLUXOSNWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44Cl2O4/c1-21(9-7-17-27(3,4)29)15-19-33-25(31)23-11-13-24(14-12-23)26(32)34-20-16-22(2)10-8-18-28(5,6)30/h11-14,21-22H,7-10,15-20H2,1-6H3.
What are the key properties of bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate?
bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate has a molecular weight of 515.56 g/mol, XLogP of 8.43, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-chloro-3,7-dimethyloctyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 71202814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).