1-butoxyocta-1,3-diene

C12H22O — CID 54562635

IUPAC1-butoxyocta-1,3-diene
SMILESCCCCC=CC=COCCCC
InChIInChI=1S/C12H22O/c1-3-5-7-8-9-10-12-13-11-6-4-2/h8-10,12H,3-7,11H2,1-2H3
InChIKeyZRPVAUSSCWDAQL-UHFFFAOYSA-N
MW182.31 g/mol
LogP4.06
Rot. Bonds8

About 1-butoxyocta-1,3-diene

1-butoxyocta-1,3-diene (PubChem CID 54562635) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-butoxyocta-1,3-diene.

Molecular Properties

Compound Name1-butoxyocta-1,3-diene
PubChem CID54562635
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name1-butoxyocta-1,3-diene
SMILESCCCCC=CC=COCCCC
InChIInChI=1S/C12H22O/c1-3-5-7-8-9-10-12-13-11-6-4-2/h8-10,12H,3-7,11H2,1-2H3
InChIKeyZRPVAUSSCWDAQL-UHFFFAOYSA-N
XLogP4.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxyocta-1,3-diene?
The IUPAC name of 1-butoxyocta-1,3-diene (CID 54562635) is 1-butoxyocta-1,3-diene.
What is the SMILES notation for 1-butoxyocta-1,3-diene?
The canonical SMILES for 1-butoxyocta-1,3-diene is CCCCC=CC=COCCCC.
What is the InChIKey of 1-butoxyocta-1,3-diene?
The InChIKey is ZRPVAUSSCWDAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-3-5-7-8-9-10-12-13-11-6-4-2/h8-10,12H,3-7,11H2,1-2H3.
What are the key properties of 1-butoxyocta-1,3-diene?
1-butoxyocta-1,3-diene has a molecular weight of 182.31 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyocta-1,3-diene is sourced from PubChem (CID 54562635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).