1-O-propyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate

C22H38O4 — CID 69477869

IUPAC1-O-propyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCC
InChIInChI=1S/C22H38O4/c1-3-5-6-7-8-9-10-11-14-18-26-22(24)20-16-13-12-15-19(20)21(23)25-17-4-2/h12-13,19-20H,3-11,14-18H2,1-2H3
InChIKeyHCOHDZWUQKSKCY-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.60
Rot. Bonds14

About 1-O-propyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate

1-O-propyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 69477869) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 1-O-propyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-propyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
PubChem CID69477869
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name1-O-propyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCC
InChIInChI=1S/C22H38O4/c1-3-5-6-7-8-9-10-11-14-18-26-22(24)20-16-13-12-15-19(20)21(23)25-17-4-2/h12-13,19-20H,3-11,14-18H2,1-2H3
InChIKeyHCOHDZWUQKSKCY-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.60
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-propyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-propyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate (CID 69477869) is 1-O-propyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-propyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-propyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate is CCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCC.
What is the InChIKey of 1-O-propyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is HCOHDZWUQKSKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-3-5-6-7-8-9-10-11-14-18-26-22(24)20-16-13-12-15-19(20)21(23)25-17-4-2/h12-13,19-20H,3-11,14-18H2,1-2H3.
What are the key properties of 1-O-propyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate?
1-O-propyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 366.54 g/mol, XLogP of 5.60, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 69477869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).