6,6-dimethyl-2-[2-(3-methylbut-2-enoxy)ethyl]bicyclo[3.1.1]hept-2-ene

C16H26O — CID 101187052

IUPAC6,6-dimethyl-2-[2-(3-methylbut-2-enoxy)ethyl]bicyclo[3.1.1]hept-2-ene
SMILESCC(C)=CCOCCC1=CCC2CC1C2(C)C
InChIInChI=1S/C16H26O/c1-12(2)7-9-17-10-8-13-5-6-14-11-15(13)16(14,3)4/h5,7,14-15H,6,8-11H2,1-4H3
InChIKeyJYOGPZBYQPXDFI-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.35
Rot. Bonds5

About 6,6-dimethyl-2-[2-(3-methylbut-2-enoxy)ethyl]bicyclo[3.1.1]hept-2-ene

6,6-dimethyl-2-[2-(3-methylbut-2-enoxy)ethyl]bicyclo[3.1.1]hept-2-ene (PubChem CID 101187052) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 6,6-dimethyl-2-[2-(3-methylbut-2-enoxy)ethyl]bicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name6,6-dimethyl-2-[2-(3-methylbut-2-enoxy)ethyl]bicyclo[3.1.1]hept-2-ene
PubChem CID101187052
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name6,6-dimethyl-2-[2-(3-methylbut-2-enoxy)ethyl]bicyclo[3.1.1]hept-2-ene
SMILESCC(C)=CCOCCC1=CCC2CC1C2(C)C
InChIInChI=1S/C16H26O/c1-12(2)7-9-17-10-8-13-5-6-14-11-15(13)16(14,3)4/h5,7,14-15H,6,8-11H2,1-4H3
InChIKeyJYOGPZBYQPXDFI-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.35
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-[2-(3-methylbut-2-enoxy)ethyl]bicyclo[3.1.1]hept-2-ene?
The IUPAC name of 6,6-dimethyl-2-[2-(3-methylbut-2-enoxy)ethyl]bicyclo[3.1.1]hept-2-ene (CID 101187052) is 6,6-dimethyl-2-[2-(3-methylbut-2-enoxy)ethyl]bicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for 6,6-dimethyl-2-[2-(3-methylbut-2-enoxy)ethyl]bicyclo[3.1.1]hept-2-ene?
The canonical SMILES for 6,6-dimethyl-2-[2-(3-methylbut-2-enoxy)ethyl]bicyclo[3.1.1]hept-2-ene is CC(C)=CCOCCC1=CCC2CC1C2(C)C.
What is the InChIKey of 6,6-dimethyl-2-[2-(3-methylbut-2-enoxy)ethyl]bicyclo[3.1.1]hept-2-ene?
The InChIKey is JYOGPZBYQPXDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-12(2)7-9-17-10-8-13-5-6-14-11-15(13)16(14,3)4/h5,7,14-15H,6,8-11H2,1-4H3.
What are the key properties of 6,6-dimethyl-2-[2-(3-methylbut-2-enoxy)ethyl]bicyclo[3.1.1]hept-2-ene?
6,6-dimethyl-2-[2-(3-methylbut-2-enoxy)ethyl]bicyclo[3.1.1]hept-2-ene has a molecular weight of 234.38 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[2-(3-methylbut-2-enoxy)ethyl]bicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 101187052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).