bis(2,3-dimethylidenecyclohexyl) benzene-1,2-dicarboxylate

C24H26O4 — CID 88769233

IUPACbis(2,3-dimethylidenecyclohexyl) benzene-1,2-dicarboxylate
SMILESC=C1CCCC(OC(=O)c2ccccc2C(=O)OC2CCCC(=C)C2=C)C1=C
InChIInChI=1S/C24H26O4/c1-15-9-7-13-21(17(15)3)27-23(25)19-11-5-6-12-20(19)24(26)28-22-14-8-10-16(2)18(22)4/h5-6,11-12,21-22H,1-4,7-10,13-14H2
InChIKeyOFBWQDOHIIAWNG-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.33
Rot. Bonds4

About bis(2,3-dimethylidenecyclohexyl) benzene-1,2-dicarboxylate

bis(2,3-dimethylidenecyclohexyl) benzene-1,2-dicarboxylate (PubChem CID 88769233) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is bis(2,3-dimethylidenecyclohexyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2,3-dimethylidenecyclohexyl) benzene-1,2-dicarboxylate
PubChem CID88769233
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Namebis(2,3-dimethylidenecyclohexyl) benzene-1,2-dicarboxylate
SMILESC=C1CCCC(OC(=O)c2ccccc2C(=O)OC2CCCC(=C)C2=C)C1=C
InChIInChI=1S/C24H26O4/c1-15-9-7-13-21(17(15)3)27-23(25)19-11-5-6-12-20(19)24(26)28-22-14-8-10-16(2)18(22)4/h5-6,11-12,21-22H,1-4,7-10,13-14H2
InChIKeyOFBWQDOHIIAWNG-UHFFFAOYSA-N
XLogP5.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethylidenecyclohexyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(2,3-dimethylidenecyclohexyl) benzene-1,2-dicarboxylate (CID 88769233) is bis(2,3-dimethylidenecyclohexyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2,3-dimethylidenecyclohexyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(2,3-dimethylidenecyclohexyl) benzene-1,2-dicarboxylate is C=C1CCCC(OC(=O)c2ccccc2C(=O)OC2CCCC(=C)C2=C)C1=C.
What is the InChIKey of bis(2,3-dimethylidenecyclohexyl) benzene-1,2-dicarboxylate?
The InChIKey is OFBWQDOHIIAWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c1-15-9-7-13-21(17(15)3)27-23(25)19-11-5-6-12-20(19)24(26)28-22-14-8-10-16(2)18(22)4/h5-6,11-12,21-22H,1-4,7-10,13-14H2.
What are the key properties of bis(2,3-dimethylidenecyclohexyl) benzene-1,2-dicarboxylate?
bis(2,3-dimethylidenecyclohexyl) benzene-1,2-dicarboxylate has a molecular weight of 378.47 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylidenecyclohexyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 88769233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).