4-(butoxymethyl)octa-1,5,6-triene

C13H22O — CID 134982431

IUPAC4-(butoxymethyl)octa-1,5,6-triene
SMILESC=CCC(C=C=CC)COCCCC
InChIInChI=1S/C13H22O/c1-4-7-10-13(9-6-3)12-14-11-8-5-2/h4,6,10,13H,3,5,8-9,11-12H2,1-2H3
InChIKeyHGSVREMQNJSQQX-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.73
Rot. Bonds8

About 4-(butoxymethyl)octa-1,5,6-triene

4-(butoxymethyl)octa-1,5,6-triene (PubChem CID 134982431) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 4-(butoxymethyl)octa-1,5,6-triene.

Molecular Properties

Compound Name4-(butoxymethyl)octa-1,5,6-triene
PubChem CID134982431
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name4-(butoxymethyl)octa-1,5,6-triene
SMILESC=CCC(C=C=CC)COCCCC
InChIInChI=1S/C13H22O/c1-4-7-10-13(9-6-3)12-14-11-8-5-2/h4,6,10,13H,3,5,8-9,11-12H2,1-2H3
InChIKeyHGSVREMQNJSQQX-UHFFFAOYSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.73
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 4-(butoxymethyl)octa-1,5,6-triene?
The IUPAC name of 4-(butoxymethyl)octa-1,5,6-triene (CID 134982431) is 4-(butoxymethyl)octa-1,5,6-triene.
What is the SMILES notation for 4-(butoxymethyl)octa-1,5,6-triene?
The canonical SMILES for 4-(butoxymethyl)octa-1,5,6-triene is C=CCC(C=C=CC)COCCCC.
What is the InChIKey of 4-(butoxymethyl)octa-1,5,6-triene?
The InChIKey is HGSVREMQNJSQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-4-7-10-13(9-6-3)12-14-11-8-5-2/h4,6,10,13H,3,5,8-9,11-12H2,1-2H3.
What are the key properties of 4-(butoxymethyl)octa-1,5,6-triene?
4-(butoxymethyl)octa-1,5,6-triene has a molecular weight of 194.32 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)octa-1,5,6-triene is sourced from PubChem (CID 134982431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).