4-butoxy-4-methylhepta-1,6-diene

C12H22O — CID 90084396

IUPAC4-butoxy-4-methylhepta-1,6-diene
SMILESC=CCC(C)(CC=C)OCCCC
InChIInChI=1S/C12H22O/c1-5-8-11-13-12(4,9-6-2)10-7-3/h6-7H,2-3,5,8-11H2,1,4H3
InChIKeyXSWUHHDCLQBIMR-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.71
Rot. Bonds8

About 4-butoxy-4-methylhepta-1,6-diene

4-butoxy-4-methylhepta-1,6-diene (PubChem CID 90084396) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 4-butoxy-4-methylhepta-1,6-diene.

Molecular Properties

Compound Name4-butoxy-4-methylhepta-1,6-diene
PubChem CID90084396
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name4-butoxy-4-methylhepta-1,6-diene
SMILESC=CCC(C)(CC=C)OCCCC
InChIInChI=1S/C12H22O/c1-5-8-11-13-12(4,9-6-2)10-7-3/h6-7H,2-3,5,8-11H2,1,4H3
InChIKeyXSWUHHDCLQBIMR-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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-butoxy-4-methylhepta-1,6-diene?
The IUPAC name of 4-butoxy-4-methylhepta-1,6-diene (CID 90084396) is 4-butoxy-4-methylhepta-1,6-diene.
What is the SMILES notation for 4-butoxy-4-methylhepta-1,6-diene?
The canonical SMILES for 4-butoxy-4-methylhepta-1,6-diene is C=CCC(C)(CC=C)OCCCC.
What is the InChIKey of 4-butoxy-4-methylhepta-1,6-diene?
The InChIKey is XSWUHHDCLQBIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-5-8-11-13-12(4,9-6-2)10-7-3/h6-7H,2-3,5,8-11H2,1,4H3.
What are the key properties of 4-butoxy-4-methylhepta-1,6-diene?
4-butoxy-4-methylhepta-1,6-diene has a molecular weight of 182.31 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-4-methylhepta-1,6-diene is sourced from PubChem (CID 90084396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).