6-(3-ethoxybut-3-enyl)-1,5,5-trimethylcyclohexene

C15H26O — CID 19780772

IUPAC6-(3-ethoxybut-3-enyl)-1,5,5-trimethylcyclohexene
SMILESC=C(CCC1C(C)=CCCC1(C)C)OCC
InChIInChI=1S/C15H26O/c1-6-16-13(3)9-10-14-12(2)8-7-11-15(14,4)5/h8,14H,3,6-7,9-11H2,1-2,4-5H3
InChIKeyMTICGECXWCEQHD-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.70
Rot. Bonds5

About 6-(3-ethoxybut-3-enyl)-1,5,5-trimethylcyclohexene

6-(3-ethoxybut-3-enyl)-1,5,5-trimethylcyclohexene (PubChem CID 19780772) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 6-(3-ethoxybut-3-enyl)-1,5,5-trimethylcyclohexene.

Molecular Properties

Compound Name6-(3-ethoxybut-3-enyl)-1,5,5-trimethylcyclohexene
PubChem CID19780772
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name6-(3-ethoxybut-3-enyl)-1,5,5-trimethylcyclohexene
SMILESC=C(CCC1C(C)=CCCC1(C)C)OCC
InChIInChI=1S/C15H26O/c1-6-16-13(3)9-10-14-12(2)8-7-11-15(14,4)5/h8,14H,3,6-7,9-11H2,1-2,4-5H3
InChIKeyMTICGECXWCEQHD-UHFFFAOYSA-N
XLogP4.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxybut-3-enyl)-1,5,5-trimethylcyclohexene?
The IUPAC name of 6-(3-ethoxybut-3-enyl)-1,5,5-trimethylcyclohexene (CID 19780772) is 6-(3-ethoxybut-3-enyl)-1,5,5-trimethylcyclohexene.
What is the SMILES notation for 6-(3-ethoxybut-3-enyl)-1,5,5-trimethylcyclohexene?
The canonical SMILES for 6-(3-ethoxybut-3-enyl)-1,5,5-trimethylcyclohexene is C=C(CCC1C(C)=CCCC1(C)C)OCC.
What is the InChIKey of 6-(3-ethoxybut-3-enyl)-1,5,5-trimethylcyclohexene?
The InChIKey is MTICGECXWCEQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-6-16-13(3)9-10-14-12(2)8-7-11-15(14,4)5/h8,14H,3,6-7,9-11H2,1-2,4-5H3.
What are the key properties of 6-(3-ethoxybut-3-enyl)-1,5,5-trimethylcyclohexene?
6-(3-ethoxybut-3-enyl)-1,5,5-trimethylcyclohexene has a molecular weight of 222.37 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxybut-3-enyl)-1,5,5-trimethylcyclohexene is sourced from PubChem (CID 19780772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).