(3E)-3-(2-methylbut-3-yn-2-yloxymethyl)hexa-1,3,5-triene

C12H16O — CID 145450044

IUPAC(3E)-3-(2-methylbut-3-yn-2-yloxymethyl)hexa-1,3,5-triene
SMILESC#CC(C)(C)OC/C(C=C)=C/C=C
InChIInChI=1S/C12H16O/c1-6-9-11(7-2)10-13-12(4,5)8-3/h3,6-7,9H,1-2,10H2,4-5H3/b11-9+
InChIKeyWKVCVURRWASVHA-PKNBQFBNSA-N
MW176.26 g/mol
LogP2.71
Rot. Bonds5

About (3E)-3-(2-methylbut-3-yn-2-yloxymethyl)hexa-1,3,5-triene

(3E)-3-(2-methylbut-3-yn-2-yloxymethyl)hexa-1,3,5-triene (PubChem CID 145450044) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is (3E)-3-(2-methylbut-3-yn-2-yloxymethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-(2-methylbut-3-yn-2-yloxymethyl)hexa-1,3,5-triene
PubChem CID145450044
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name(3E)-3-(2-methylbut-3-yn-2-yloxymethyl)hexa-1,3,5-triene
SMILESC#CC(C)(C)OC/C(C=C)=C/C=C
InChIInChI=1S/C12H16O/c1-6-9-11(7-2)10-13-12(4,5)8-3/h3,6-7,9H,1-2,10H2,4-5H3/b11-9+
InChIKeyWKVCVURRWASVHA-PKNBQFBNSA-N
XLogP2.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-methylbut-3-yn-2-yloxymethyl)hexa-1,3,5-triene?
The IUPAC name of (3E)-3-(2-methylbut-3-yn-2-yloxymethyl)hexa-1,3,5-triene (CID 145450044) is (3E)-3-(2-methylbut-3-yn-2-yloxymethyl)hexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-(2-methylbut-3-yn-2-yloxymethyl)hexa-1,3,5-triene?
The canonical SMILES for (3E)-3-(2-methylbut-3-yn-2-yloxymethyl)hexa-1,3,5-triene is C#CC(C)(C)OC/C(C=C)=C/C=C.
What is the InChIKey of (3E)-3-(2-methylbut-3-yn-2-yloxymethyl)hexa-1,3,5-triene?
The InChIKey is WKVCVURRWASVHA-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H16O/c1-6-9-11(7-2)10-13-12(4,5)8-3/h3,6-7,9H,1-2,10H2,4-5H3/b11-9+.
What are the key properties of (3E)-3-(2-methylbut-3-yn-2-yloxymethyl)hexa-1,3,5-triene?
(3E)-3-(2-methylbut-3-yn-2-yloxymethyl)hexa-1,3,5-triene has a molecular weight of 176.26 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-methylbut-3-yn-2-yloxymethyl)hexa-1,3,5-triene is sourced from PubChem (CID 145450044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).