1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene

C12H20O — CID 12986854

IUPAC1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene
SMILESC/C=C/COCC=C=CC(C)(C)C
InChIInChI=1S/C12H20O/c1-5-6-10-13-11-8-7-9-12(2,3)4/h5-6,8-9H,10-11H2,1-4H3/b6-5+
InChIKeyAYLIZRRNUXOSBB-AATRIKPKSA-N
MW180.29 g/mol
LogP3.34
Rot. Bonds4

About 1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene

1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene (PubChem CID 12986854) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene.

Molecular Properties

Compound Name1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene
PubChem CID12986854
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene
SMILESC/C=C/COCC=C=CC(C)(C)C
InChIInChI=1S/C12H20O/c1-5-6-10-13-11-8-7-9-12(2,3)4/h5-6,8-9H,10-11H2,1-4H3/b6-5+
InChIKeyAYLIZRRNUXOSBB-AATRIKPKSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.34
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 1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene?
The IUPAC name of 1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene (CID 12986854) is 1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene.
What is the SMILES notation for 1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene?
The canonical SMILES for 1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene is C/C=C/COCC=C=CC(C)(C)C.
What is the InChIKey of 1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene?
The InChIKey is AYLIZRRNUXOSBB-AATRIKPKSA-N. The full InChI is InChI=1S/C12H20O/c1-5-6-10-13-11-8-7-9-12(2,3)4/h5-6,8-9H,10-11H2,1-4H3/b6-5+.
What are the key properties of 1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene?
1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene has a molecular weight of 180.29 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enoxy]-5,5-dimethylhexa-2,3-diene is sourced from PubChem (CID 12986854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).