dihexyl cyclohex-4-ene-1,2-dicarboxylate

C20H34O4 — CID 66930463

IUPACdihexyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCCCC
InChIInChI=1S/C20H34O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,17-18H,3-8,11-16H2,1-2H3
InChIKeyPTDFEHUSXWHNHR-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.82
Rot. Bonds12

About dihexyl cyclohex-4-ene-1,2-dicarboxylate

dihexyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 66930463) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is dihexyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedihexyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID66930463
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Namedihexyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCCCC
InChIInChI=1S/C20H34O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,17-18H,3-8,11-16H2,1-2H3
InChIKeyPTDFEHUSXWHNHR-UHFFFAOYSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.82
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 dihexyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dihexyl cyclohex-4-ene-1,2-dicarboxylate (CID 66930463) is dihexyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dihexyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dihexyl cyclohex-4-ene-1,2-dicarboxylate is CCCCCCOC(=O)C1CC=CCC1C(=O)OCCCCCC.
What is the InChIKey of dihexyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is PTDFEHUSXWHNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,17-18H,3-8,11-16H2,1-2H3.
What are the key properties of dihexyl cyclohex-4-ene-1,2-dicarboxylate?
dihexyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 338.49 g/mol, XLogP of 4.82, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 66930463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).