bis(5-methyl-2-propan-2-ylcyclohexyl) bicyclo[2.2.1]hepta-1,3-diene-2,3-dicarboxylate

C29H44O4 — CID 126698231

IUPACbis(5-methyl-2-propan-2-ylcyclohexyl) bicyclo[2.2.1]hepta-1,3-diene-2,3-dicarboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2=C3CCC(=C2C(=O)OC2CC(C)CCC2C(C)C)C3)C1
InChIInChI=1S/C29H44O4/c1-16(2)22-11-7-18(5)13-24(22)32-28(30)26-20-9-10-21(15-20)27(26)29(31)33-25-14-19(6)8-12-23(25)17(3)4/h16-19,22-25H,7-15H2,1-6H3
InChIKeySHZWEAOJYWQOTM-UHFFFAOYSA-N
MW456.67 g/mol
LogP6.79
Rot. Bonds6

About bis(5-methyl-2-propan-2-ylcyclohexyl) bicyclo[2.2.1]hepta-1,3-diene-2,3-dicarboxylate

bis(5-methyl-2-propan-2-ylcyclohexyl) bicyclo[2.2.1]hepta-1,3-diene-2,3-dicarboxylate (PubChem CID 126698231) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is bis(5-methyl-2-propan-2-ylcyclohexyl) bicyclo[2.2.1]hepta-1,3-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis(5-methyl-2-propan-2-ylcyclohexyl) bicyclo[2.2.1]hepta-1,3-diene-2,3-dicarboxylate
PubChem CID126698231
Molecular FormulaC29H44O4
Molecular Weight456.67 g/mol
Exact Mass456.32
IUPAC Namebis(5-methyl-2-propan-2-ylcyclohexyl) bicyclo[2.2.1]hepta-1,3-diene-2,3-dicarboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2=C3CCC(=C2C(=O)OC2CC(C)CCC2C(C)C)C3)C1
InChIInChI=1S/C29H44O4/c1-16(2)22-11-7-18(5)13-24(22)32-28(30)26-20-9-10-21(15-20)27(26)29(31)33-25-14-19(6)8-12-23(25)17(3)4/h16-19,22-25H,7-15H2,1-6H3
InChIKeySHZWEAOJYWQOTM-UHFFFAOYSA-N
XLogP6.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) bicyclo[2.2.1]hepta-1,3-diene-2,3-dicarboxylate?
The IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) bicyclo[2.2.1]hepta-1,3-diene-2,3-dicarboxylate (CID 126698231) is bis(5-methyl-2-propan-2-ylcyclohexyl) bicyclo[2.2.1]hepta-1,3-diene-2,3-dicarboxylate.
What is the SMILES notation for bis(5-methyl-2-propan-2-ylcyclohexyl) bicyclo[2.2.1]hepta-1,3-diene-2,3-dicarboxylate?
The canonical SMILES for bis(5-methyl-2-propan-2-ylcyclohexyl) bicyclo[2.2.1]hepta-1,3-diene-2,3-dicarboxylate is CC1CCC(C(C)C)C(OC(=O)C2=C3CCC(=C2C(=O)OC2CC(C)CCC2C(C)C)C3)C1.
What is the InChIKey of bis(5-methyl-2-propan-2-ylcyclohexyl) bicyclo[2.2.1]hepta-1,3-diene-2,3-dicarboxylate?
The InChIKey is SHZWEAOJYWQOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O4/c1-16(2)22-11-7-18(5)13-24(22)32-28(30)26-20-9-10-21(15-20)27(26)29(31)33-25-14-19(6)8-12-23(25)17(3)4/h16-19,22-25H,7-15H2,1-6H3.
What are the key properties of bis(5-methyl-2-propan-2-ylcyclohexyl) bicyclo[2.2.1]hepta-1,3-diene-2,3-dicarboxylate?
bis(5-methyl-2-propan-2-ylcyclohexyl) bicyclo[2.2.1]hepta-1,3-diene-2,3-dicarboxylate has a molecular weight of 456.67 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2-propan-2-ylcyclohexyl) bicyclo[2.2.1]hepta-1,3-diene-2,3-dicarboxylate is sourced from PubChem (CID 126698231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).