1-O-butyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate

C30H54O4 — CID 69473684

IUPAC1-O-butyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCC
InChIInChI=1S/C30H54O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-34-30(32)28-24-21-20-23-27(28)29(31)33-25-6-4-2/h20-21,27-28H,3-19,22-26H2,1-2H3
InChIKeyBHJIHFQUZVNSML-UHFFFAOYSA-N
MW478.76 g/mol
LogP8.72
Rot. Bonds22

About 1-O-butyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate

1-O-butyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 69473684) has the molecular formula C30H54O4 and a molecular weight of 478.76 g/mol. Its IUPAC name is 1-O-butyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID69473684
Molecular FormulaC30H54O4
Molecular Weight478.76 g/mol
Exact Mass478.40
IUPAC Name1-O-butyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCC
InChIInChI=1S/C30H54O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-34-30(32)28-24-21-20-23-27(28)29(31)33-25-6-4-2/h20-21,27-28H,3-19,22-26H2,1-2H3
InChIKeyBHJIHFQUZVNSML-UHFFFAOYSA-N
XLogP8.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 58.72
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 1-O-butyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate (CID 69473684) is 1-O-butyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCCC.
What is the InChIKey of 1-O-butyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is BHJIHFQUZVNSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-34-30(32)28-24-21-20-23-27(28)29(31)33-25-6-4-2/h20-21,27-28H,3-19,22-26H2,1-2H3.
What are the key properties of 1-O-butyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate?
1-O-butyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 478.76 g/mol, XLogP of 8.72, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 69473684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).