bis(5-methyl-2-propan-2-ylcyclohexyl) penta-2,3-dienedioate

C25H40O4 — CID 85403072

IUPACbis(5-methyl-2-propan-2-ylcyclohexyl) penta-2,3-dienedioate
SMILESCC1CCC(C(C)C)C(OC(=O)C=C=CC(=O)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C25H40O4/c1-16(2)20-12-10-18(5)14-22(20)28-24(26)8-7-9-25(27)29-23-15-19(6)11-13-21(23)17(3)4/h8-9,16-23H,10-15H2,1-6H3
InChIKeyLOYAHPRFQHWQEI-UHFFFAOYSA-N
MW404.59 g/mol
LogP5.71
Rot. Bonds6

About bis(5-methyl-2-propan-2-ylcyclohexyl) penta-2,3-dienedioate

bis(5-methyl-2-propan-2-ylcyclohexyl) penta-2,3-dienedioate (PubChem CID 85403072) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is bis(5-methyl-2-propan-2-ylcyclohexyl) penta-2,3-dienedioate.

Molecular Properties

Compound Namebis(5-methyl-2-propan-2-ylcyclohexyl) penta-2,3-dienedioate
PubChem CID85403072
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Namebis(5-methyl-2-propan-2-ylcyclohexyl) penta-2,3-dienedioate
SMILESCC1CCC(C(C)C)C(OC(=O)C=C=CC(=O)OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C25H40O4/c1-16(2)20-12-10-18(5)14-22(20)28-24(26)8-7-9-25(27)29-23-15-19(6)11-13-21(23)17(3)4/h8-9,16-23H,10-15H2,1-6H3
InChIKeyLOYAHPRFQHWQEI-UHFFFAOYSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) penta-2,3-dienedioate?
The IUPAC name of bis(5-methyl-2-propan-2-ylcyclohexyl) penta-2,3-dienedioate (CID 85403072) is bis(5-methyl-2-propan-2-ylcyclohexyl) penta-2,3-dienedioate.
What is the SMILES notation for bis(5-methyl-2-propan-2-ylcyclohexyl) penta-2,3-dienedioate?
The canonical SMILES for bis(5-methyl-2-propan-2-ylcyclohexyl) penta-2,3-dienedioate is CC1CCC(C(C)C)C(OC(=O)C=C=CC(=O)OC2CC(C)CCC2C(C)C)C1.
What is the InChIKey of bis(5-methyl-2-propan-2-ylcyclohexyl) penta-2,3-dienedioate?
The InChIKey is LOYAHPRFQHWQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-16(2)20-12-10-18(5)14-22(20)28-24(26)8-7-9-25(27)29-23-15-19(6)11-13-21(23)17(3)4/h8-9,16-23H,10-15H2,1-6H3.
What are the key properties of bis(5-methyl-2-propan-2-ylcyclohexyl) penta-2,3-dienedioate?
bis(5-methyl-2-propan-2-ylcyclohexyl) penta-2,3-dienedioate has a molecular weight of 404.59 g/mol, XLogP of 5.71, 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) penta-2,3-dienedioate is sourced from PubChem (CID 85403072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).