4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane

C32H58O — CID 70544081

IUPAC4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane
SMILESC(=CCC1CCCCCCCCCCC1)COCC=CCC1CCCCCCCCCCC1
InChIInChI=1S/C32H58O/c1-3-7-11-15-23-31(24-16-12-8-4-1)27-19-21-29-33-30-22-20-28-32-25-17-13-9-5-2-6-10-14-18-26-32/h19-22,31-32H,1-18,23-30H2
InChIKeyJWPYXPMUMSZBSS-UHFFFAOYSA-N
MW458.82 g/mol
LogP10.74
Rot. Bonds8

About 4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane

4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane (PubChem CID 70544081) has the molecular formula C32H58O and a molecular weight of 458.82 g/mol. Its IUPAC name is 4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane.

Molecular Properties

Compound Name4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane
PubChem CID70544081
Molecular FormulaC32H58O
Molecular Weight458.82 g/mol
Exact Mass458.45
IUPAC Name4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane
SMILESC(=CCC1CCCCCCCCCCC1)COCC=CCC1CCCCCCCCCCC1
InChIInChI=1S/C32H58O/c1-3-7-11-15-23-31(24-16-12-8-4-1)27-19-21-29-33-30-22-20-28-32-25-17-13-9-5-2-6-10-14-18-26-32/h19-22,31-32H,1-18,23-30H2
InChIKeyJWPYXPMUMSZBSS-UHFFFAOYSA-N
XLogP10.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.82
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane?
The IUPAC name of 4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane (CID 70544081) is 4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane.
What is the SMILES notation for 4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane?
The canonical SMILES for 4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane is C(=CCC1CCCCCCCCCCC1)COCC=CCC1CCCCCCCCCCC1.
What is the InChIKey of 4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane?
The InChIKey is JWPYXPMUMSZBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O/c1-3-7-11-15-23-31(24-16-12-8-4-1)27-19-21-29-33-30-22-20-28-32-25-17-13-9-5-2-6-10-14-18-26-32/h19-22,31-32H,1-18,23-30H2.
What are the key properties of 4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane?
4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane has a molecular weight of 458.82 g/mol, XLogP of 10.74, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclododecylbut-2-enoxy)but-2-enylcyclododecane is sourced from PubChem (CID 70544081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).