5-but-3-enyl-1,2-bis(methoxymethyl)cyclohepta-1,3,5-triene

C15H22O2 — CID 126748703

IUPAC5-but-3-enyl-1,2-bis(methoxymethyl)cyclohepta-1,3,5-triene
SMILESC=CCCC1=CCC(COC)=C(COC)C=C1
InChIInChI=1S/C15H22O2/c1-4-5-6-13-7-9-14(11-16-2)15(10-8-13)12-17-3/h4,7-9H,1,5-6,10-12H2,2-3H3
InChIKeyIAEBUFFUAZTPOP-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.43
Rot. Bonds7

About 5-but-3-enyl-1,2-bis(methoxymethyl)cyclohepta-1,3,5-triene

5-but-3-enyl-1,2-bis(methoxymethyl)cyclohepta-1,3,5-triene (PubChem CID 126748703) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 5-but-3-enyl-1,2-bis(methoxymethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name5-but-3-enyl-1,2-bis(methoxymethyl)cyclohepta-1,3,5-triene
PubChem CID126748703
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name5-but-3-enyl-1,2-bis(methoxymethyl)cyclohepta-1,3,5-triene
SMILESC=CCCC1=CCC(COC)=C(COC)C=C1
InChIInChI=1S/C15H22O2/c1-4-5-6-13-7-9-14(11-16-2)15(10-8-13)12-17-3/h4,7-9H,1,5-6,10-12H2,2-3H3
InChIKeyIAEBUFFUAZTPOP-UHFFFAOYSA-N
XLogP3.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-but-3-enyl-1,2-bis(methoxymethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 5-but-3-enyl-1,2-bis(methoxymethyl)cyclohepta-1,3,5-triene (CID 126748703) is 5-but-3-enyl-1,2-bis(methoxymethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 5-but-3-enyl-1,2-bis(methoxymethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 5-but-3-enyl-1,2-bis(methoxymethyl)cyclohepta-1,3,5-triene is C=CCCC1=CCC(COC)=C(COC)C=C1.
What is the InChIKey of 5-but-3-enyl-1,2-bis(methoxymethyl)cyclohepta-1,3,5-triene?
The InChIKey is IAEBUFFUAZTPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-5-6-13-7-9-14(11-16-2)15(10-8-13)12-17-3/h4,7-9H,1,5-6,10-12H2,2-3H3.
What are the key properties of 5-but-3-enyl-1,2-bis(methoxymethyl)cyclohepta-1,3,5-triene?
5-but-3-enyl-1,2-bis(methoxymethyl)cyclohepta-1,3,5-triene has a molecular weight of 234.34 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-1,2-bis(methoxymethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 126748703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).