6-ethenyl-3,6-dimethyl-1-pentan-3-ylcyclododecene

C21H38 — CID 123653054

IUPAC6-ethenyl-3,6-dimethyl-1-pentan-3-ylcyclododecene
SMILESC=CC1(C)CCCCCCC(C(CC)CC)=CC(C)CC1
InChIInChI=1S/C21H38/c1-6-19(7-2)20-13-11-9-10-12-15-21(5,8-3)16-14-18(4)17-20/h8,17-19H,3,6-7,9-16H2,1-2,4-5H3
InChIKeyIKHKGJWYHXVNEY-UHFFFAOYSA-N
MW290.54 g/mol
LogP7.31
Rot. Bonds4

About 6-ethenyl-3,6-dimethyl-1-pentan-3-ylcyclododecene

6-ethenyl-3,6-dimethyl-1-pentan-3-ylcyclododecene (PubChem CID 123653054) has the molecular formula C21H38 and a molecular weight of 290.54 g/mol. Its IUPAC name is 6-ethenyl-3,6-dimethyl-1-pentan-3-ylcyclododecene.

Molecular Properties

Compound Name6-ethenyl-3,6-dimethyl-1-pentan-3-ylcyclododecene
PubChem CID123653054
Molecular FormulaC21H38
Molecular Weight290.54 g/mol
Exact Mass290.30
IUPAC Name6-ethenyl-3,6-dimethyl-1-pentan-3-ylcyclododecene
SMILESC=CC1(C)CCCCCCC(C(CC)CC)=CC(C)CC1
InChIInChI=1S/C21H38/c1-6-19(7-2)20-13-11-9-10-12-15-21(5,8-3)16-14-18(4)17-20/h8,17-19H,3,6-7,9-16H2,1-2,4-5H3
InChIKeyIKHKGJWYHXVNEY-UHFFFAOYSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.54
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-3,6-dimethyl-1-pentan-3-ylcyclododecene?
The IUPAC name of 6-ethenyl-3,6-dimethyl-1-pentan-3-ylcyclododecene (CID 123653054) is 6-ethenyl-3,6-dimethyl-1-pentan-3-ylcyclododecene.
What is the SMILES notation for 6-ethenyl-3,6-dimethyl-1-pentan-3-ylcyclododecene?
The canonical SMILES for 6-ethenyl-3,6-dimethyl-1-pentan-3-ylcyclododecene is C=CC1(C)CCCCCCC(C(CC)CC)=CC(C)CC1.
What is the InChIKey of 6-ethenyl-3,6-dimethyl-1-pentan-3-ylcyclododecene?
The InChIKey is IKHKGJWYHXVNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38/c1-6-19(7-2)20-13-11-9-10-12-15-21(5,8-3)16-14-18(4)17-20/h8,17-19H,3,6-7,9-16H2,1-2,4-5H3.
What are the key properties of 6-ethenyl-3,6-dimethyl-1-pentan-3-ylcyclododecene?
6-ethenyl-3,6-dimethyl-1-pentan-3-ylcyclododecene has a molecular weight of 290.54 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-3,6-dimethyl-1-pentan-3-ylcyclododecene is sourced from PubChem (CID 123653054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).