bis(3-methylbut-3-enyl) cyclohexane-1,2-dicarboxylate

C18H28O4 — CID 21304222

IUPACbis(3-methylbut-3-enyl) cyclohexane-1,2-dicarboxylate
SMILESC=C(C)CCOC(=O)C1CCCCC1C(=O)OCCC(=C)C
InChIInChI=1S/C18H28O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h15-16H,1,3,5-12H2,2,4H3
InChIKeyUETJILMXIZVOQG-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.81
Rot. Bonds8

About bis(3-methylbut-3-enyl) cyclohexane-1,2-dicarboxylate

bis(3-methylbut-3-enyl) cyclohexane-1,2-dicarboxylate (PubChem CID 21304222) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is bis(3-methylbut-3-enyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(3-methylbut-3-enyl) cyclohexane-1,2-dicarboxylate
PubChem CID21304222
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namebis(3-methylbut-3-enyl) cyclohexane-1,2-dicarboxylate
SMILESC=C(C)CCOC(=O)C1CCCCC1C(=O)OCCC(=C)C
InChIInChI=1S/C18H28O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h15-16H,1,3,5-12H2,2,4H3
InChIKeyUETJILMXIZVOQG-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylbut-3-enyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(3-methylbut-3-enyl) cyclohexane-1,2-dicarboxylate (CID 21304222) is bis(3-methylbut-3-enyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(3-methylbut-3-enyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(3-methylbut-3-enyl) cyclohexane-1,2-dicarboxylate is C=C(C)CCOC(=O)C1CCCCC1C(=O)OCCC(=C)C.
What is the InChIKey of bis(3-methylbut-3-enyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is UETJILMXIZVOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-13(2)9-11-21-17(19)15-7-5-6-8-16(15)18(20)22-12-10-14(3)4/h15-16H,1,3,5-12H2,2,4H3.
What are the key properties of bis(3-methylbut-3-enyl) cyclohexane-1,2-dicarboxylate?
bis(3-methylbut-3-enyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbut-3-enyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 21304222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).