6,6-dimethyl-2-(undec-1-en-4-yloxymethyl)bicyclo[3.1.1]hept-2-ene

C21H36O — CID 100992817

IUPAC6,6-dimethyl-2-(undec-1-en-4-yloxymethyl)bicyclo[3.1.1]hept-2-ene
SMILESC=CCC(CCCCCCC)OCC1=CCC2CC1C2(C)C
InChIInChI=1S/C21H36O/c1-5-7-8-9-10-12-19(11-6-2)22-16-17-13-14-18-15-20(17)21(18,3)4/h6,13,18-20H,2,5,7-12,14-16H2,1,3-4H3
InChIKeyVKJOITYJOUEFPD-UHFFFAOYSA-N
MW304.52 g/mol
LogP6.30
Rot. Bonds11

About 6,6-dimethyl-2-(undec-1-en-4-yloxymethyl)bicyclo[3.1.1]hept-2-ene

6,6-dimethyl-2-(undec-1-en-4-yloxymethyl)bicyclo[3.1.1]hept-2-ene (PubChem CID 100992817) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 6,6-dimethyl-2-(undec-1-en-4-yloxymethyl)bicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name6,6-dimethyl-2-(undec-1-en-4-yloxymethyl)bicyclo[3.1.1]hept-2-ene
PubChem CID100992817
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name6,6-dimethyl-2-(undec-1-en-4-yloxymethyl)bicyclo[3.1.1]hept-2-ene
SMILESC=CCC(CCCCCCC)OCC1=CCC2CC1C2(C)C
InChIInChI=1S/C21H36O/c1-5-7-8-9-10-12-19(11-6-2)22-16-17-13-14-18-15-20(17)21(18,3)4/h6,13,18-20H,2,5,7-12,14-16H2,1,3-4H3
InChIKeyVKJOITYJOUEFPD-UHFFFAOYSA-N
XLogP6.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.30
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 6,6-dimethyl-2-(undec-1-en-4-yloxymethyl)bicyclo[3.1.1]hept-2-ene?
The IUPAC name of 6,6-dimethyl-2-(undec-1-en-4-yloxymethyl)bicyclo[3.1.1]hept-2-ene (CID 100992817) is 6,6-dimethyl-2-(undec-1-en-4-yloxymethyl)bicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for 6,6-dimethyl-2-(undec-1-en-4-yloxymethyl)bicyclo[3.1.1]hept-2-ene?
The canonical SMILES for 6,6-dimethyl-2-(undec-1-en-4-yloxymethyl)bicyclo[3.1.1]hept-2-ene is C=CCC(CCCCCCC)OCC1=CCC2CC1C2(C)C.
What is the InChIKey of 6,6-dimethyl-2-(undec-1-en-4-yloxymethyl)bicyclo[3.1.1]hept-2-ene?
The InChIKey is VKJOITYJOUEFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-5-7-8-9-10-12-19(11-6-2)22-16-17-13-14-18-15-20(17)21(18,3)4/h6,13,18-20H,2,5,7-12,14-16H2,1,3-4H3.
What are the key properties of 6,6-dimethyl-2-(undec-1-en-4-yloxymethyl)bicyclo[3.1.1]hept-2-ene?
6,6-dimethyl-2-(undec-1-en-4-yloxymethyl)bicyclo[3.1.1]hept-2-ene has a molecular weight of 304.52 g/mol, XLogP of 6.30, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-(undec-1-en-4-yloxymethyl)bicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 100992817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).