6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane

C15H28 — CID 142014547

IUPAC6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane
SMILESCC.CC1(C)CCCC2=C(CCCC2)C1
InChIInChI=1S/C13H22.C2H6/c1-13(2)9-5-8-11-6-3-4-7-12(11)10-13;1-2/h3-10H2,1-2H3;1-2H3
InChIKeyGFYMIHUAIGPZGD-UHFFFAOYSA-N
MW208.39 g/mol
LogP5.48
Rot. Bonds

About 6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane

6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane (PubChem CID 142014547) has the molecular formula C15H28 and a molecular weight of 208.39 g/mol. Its IUPAC name is 6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane.

Molecular Properties

Compound Name6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane
PubChem CID142014547
Molecular FormulaC15H28
Molecular Weight208.39 g/mol
Exact Mass208.22
IUPAC Name6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane
SMILESCC.CC1(C)CCCC2=C(CCCC2)C1
InChIInChI=1S/C13H22.C2H6/c1-13(2)9-5-8-11-6-3-4-7-12(11)10-13;1-2/h3-10H2,1-2H3;1-2H3
InChIKeyGFYMIHUAIGPZGD-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500208.39
LogP ≤ 55.48
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 6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane?
The IUPAC name of 6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane (CID 142014547) is 6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane.
What is the SMILES notation for 6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane?
The canonical SMILES for 6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane is CC.CC1(C)CCCC2=C(CCCC2)C1.
What is the InChIKey of 6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane?
The InChIKey is GFYMIHUAIGPZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22.C2H6/c1-13(2)9-5-8-11-6-3-4-7-12(11)10-13;1-2/h3-10H2,1-2H3;1-2H3.
What are the key properties of 6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane?
6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane has a molecular weight of 208.39 g/mol, XLogP of 5.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1,2,3,4,5,7,8,9-octahydrobenzo[7]annulene;ethane is sourced from PubChem (CID 142014547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).