bis(4-methylpentyl) cyclohex-4-ene-1,2-dicarboxylate

C20H34O4 — CID 91698558

IUPACbis(4-methylpentyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCC(C)CCCOC(=O)C1CC=CCC1C(=O)OCCCC(C)C
InChIInChI=1S/C20H34O4/c1-15(2)9-7-13-23-19(21)17-11-5-6-12-18(17)20(22)24-14-8-10-16(3)4/h5-6,15-18H,7-14H2,1-4H3
InChIKeyPEVISEDIXJXZQL-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.53
Rot. Bonds10

About bis(4-methylpentyl) cyclohex-4-ene-1,2-dicarboxylate

bis(4-methylpentyl) cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 91698558) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is bis(4-methylpentyl) cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(4-methylpentyl) cyclohex-4-ene-1,2-dicarboxylate
PubChem CID91698558
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Namebis(4-methylpentyl) cyclohex-4-ene-1,2-dicarboxylate
SMILESCC(C)CCCOC(=O)C1CC=CCC1C(=O)OCCCC(C)C
InChIInChI=1S/C20H34O4/c1-15(2)9-7-13-23-19(21)17-11-5-6-12-18(17)20(22)24-14-8-10-16(3)4/h5-6,15-18H,7-14H2,1-4H3
InChIKeyPEVISEDIXJXZQL-UHFFFAOYSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentyl) cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of bis(4-methylpentyl) cyclohex-4-ene-1,2-dicarboxylate (CID 91698558) is bis(4-methylpentyl) cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for bis(4-methylpentyl) cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for bis(4-methylpentyl) cyclohex-4-ene-1,2-dicarboxylate is CC(C)CCCOC(=O)C1CC=CCC1C(=O)OCCCC(C)C.
What is the InChIKey of bis(4-methylpentyl) cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is PEVISEDIXJXZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-15(2)9-7-13-23-19(21)17-11-5-6-12-18(17)20(22)24-14-8-10-16(3)4/h5-6,15-18H,7-14H2,1-4H3.
What are the key properties of bis(4-methylpentyl) cyclohex-4-ene-1,2-dicarboxylate?
bis(4-methylpentyl) cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 338.49 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentyl) cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 91698558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).