(2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene

C11H18O — CID 166724830

IUPAC(2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene
SMILESC=C(C)CCOC(/C=C\C)=C/C
InChIInChI=1S/C11H18O/c1-5-7-11(6-2)12-9-8-10(3)4/h5-7H,3,8-9H2,1-2,4H3/b7-5-,11-6+
InChIKeyAIOOXBCCYDGWGP-LAVHUSFLSA-N
MW166.26 g/mol
LogP3.45
Rot. Bonds5

About (2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene

(2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene (PubChem CID 166724830) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene
PubChem CID166724830
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene
SMILESC=C(C)CCOC(/C=C\C)=C/C
InChIInChI=1S/C11H18O/c1-5-7-11(6-2)12-9-8-10(3)4/h5-7H,3,8-9H2,1-2,4H3/b7-5-,11-6+
InChIKeyAIOOXBCCYDGWGP-LAVHUSFLSA-N
XLogP3.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene?
The IUPAC name of (2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene (CID 166724830) is (2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene.
What is the SMILES notation for (2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene?
The canonical SMILES for (2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene is C=C(C)CCOC(/C=C\C)=C/C.
What is the InChIKey of (2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene?
The InChIKey is AIOOXBCCYDGWGP-LAVHUSFLSA-N. The full InChI is InChI=1S/C11H18O/c1-5-7-11(6-2)12-9-8-10(3)4/h5-7H,3,8-9H2,1-2,4H3/b7-5-,11-6+.
What are the key properties of (2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene?
(2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene has a molecular weight of 166.26 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-(3-methylbut-3-enoxy)hexa-2,4-diene is sourced from PubChem (CID 166724830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).