1-[2-(buta-1,3-dien-2-yloxymethyl)butoxy]cyclohepta-1,3-diene

C16H24O2 — CID 90084480

IUPAC1-[2-(buta-1,3-dien-2-yloxymethyl)butoxy]cyclohepta-1,3-diene
SMILESC=CC(=C)OCC(CC)COC1=CC=CCCC1
InChIInChI=1S/C16H24O2/c1-4-14(3)17-12-15(5-2)13-18-16-10-8-6-7-9-11-16/h4,6,8,10,15H,1,3,5,7,9,11-13H2,2H3
InChIKeyKXYKQZDJOSDXQA-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.37
Rot. Bonds8

About 1-[2-(buta-1,3-dien-2-yloxymethyl)butoxy]cyclohepta-1,3-diene

1-[2-(buta-1,3-dien-2-yloxymethyl)butoxy]cyclohepta-1,3-diene (PubChem CID 90084480) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-[2-(buta-1,3-dien-2-yloxymethyl)butoxy]cyclohepta-1,3-diene.

Molecular Properties

Compound Name1-[2-(buta-1,3-dien-2-yloxymethyl)butoxy]cyclohepta-1,3-diene
PubChem CID90084480
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name1-[2-(buta-1,3-dien-2-yloxymethyl)butoxy]cyclohepta-1,3-diene
SMILESC=CC(=C)OCC(CC)COC1=CC=CCCC1
InChIInChI=1S/C16H24O2/c1-4-14(3)17-12-15(5-2)13-18-16-10-8-6-7-9-11-16/h4,6,8,10,15H,1,3,5,7,9,11-13H2,2H3
InChIKeyKXYKQZDJOSDXQA-UHFFFAOYSA-N
XLogP4.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(buta-1,3-dien-2-yloxymethyl)butoxy]cyclohepta-1,3-diene?
The IUPAC name of 1-[2-(buta-1,3-dien-2-yloxymethyl)butoxy]cyclohepta-1,3-diene (CID 90084480) is 1-[2-(buta-1,3-dien-2-yloxymethyl)butoxy]cyclohepta-1,3-diene.
What is the SMILES notation for 1-[2-(buta-1,3-dien-2-yloxymethyl)butoxy]cyclohepta-1,3-diene?
The canonical SMILES for 1-[2-(buta-1,3-dien-2-yloxymethyl)butoxy]cyclohepta-1,3-diene is C=CC(=C)OCC(CC)COC1=CC=CCCC1.
What is the InChIKey of 1-[2-(buta-1,3-dien-2-yloxymethyl)butoxy]cyclohepta-1,3-diene?
The InChIKey is KXYKQZDJOSDXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-14(3)17-12-15(5-2)13-18-16-10-8-6-7-9-11-16/h4,6,8,10,15H,1,3,5,7,9,11-13H2,2H3.
What are the key properties of 1-[2-(buta-1,3-dien-2-yloxymethyl)butoxy]cyclohepta-1,3-diene?
1-[2-(buta-1,3-dien-2-yloxymethyl)butoxy]cyclohepta-1,3-diene has a molecular weight of 248.37 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(buta-1,3-dien-2-yloxymethyl)butoxy]cyclohepta-1,3-diene is sourced from PubChem (CID 90084480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).