dioctyl cyclohex-3-ene-1,2-dicarboxylate

C24H42O4 — CID 3028120

IUPACdioctyl cyclohex-3-ene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1C=CCCC1C(=O)OCCCCCCCC
InChIInChI=1S/C24H42O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13,17,21-22H,3-12,14-16,18-20H2,1-2H3
InChIKeyUCEHPOGKWWZMHC-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.38
Rot. Bonds16

About dioctyl cyclohex-3-ene-1,2-dicarboxylate

dioctyl cyclohex-3-ene-1,2-dicarboxylate (PubChem CID 3028120) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is dioctyl cyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedioctyl cyclohex-3-ene-1,2-dicarboxylate
PubChem CID3028120
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Namedioctyl cyclohex-3-ene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1C=CCCC1C(=O)OCCCCCCCC
InChIInChI=1S/C24H42O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13,17,21-22H,3-12,14-16,18-20H2,1-2H3
InChIKeyUCEHPOGKWWZMHC-UHFFFAOYSA-N
XLogP6.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.38
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 dioctyl cyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of dioctyl cyclohex-3-ene-1,2-dicarboxylate (CID 3028120) is dioctyl cyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for dioctyl cyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for dioctyl cyclohex-3-ene-1,2-dicarboxylate is CCCCCCCCOC(=O)C1C=CCCC1C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl cyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is UCEHPOGKWWZMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13,17,21-22H,3-12,14-16,18-20H2,1-2H3.
What are the key properties of dioctyl cyclohex-3-ene-1,2-dicarboxylate?
dioctyl cyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 394.60 g/mol, XLogP of 6.38, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl cyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 3028120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).