2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane

C11H15ClO2 — CID 143230785

IUPAC2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane
SMILESC=C(OC)/C(Cl)=C\C(=C)C1CC(C)O1
InChIInChI=1S/C11H15ClO2/c1-7(11-6-8(2)14-11)5-10(12)9(3)13-4/h5,8,11H,1,3,6H2,2,4H3/b10-5+
InChIKeyAUXOKCAJAOPYMY-BJMVGYQFSA-N
MW214.69 g/mol
LogP3.00
Rot. Bonds4

About 2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane

2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane (PubChem CID 143230785) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is 2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane.

Molecular Properties

Compound Name2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane
PubChem CID143230785
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Name2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane
SMILESC=C(OC)/C(Cl)=C\C(=C)C1CC(C)O1
InChIInChI=1S/C11H15ClO2/c1-7(11-6-8(2)14-11)5-10(12)9(3)13-4/h5,8,11H,1,3,6H2,2,4H3/b10-5+
InChIKeyAUXOKCAJAOPYMY-BJMVGYQFSA-N
XLogP3.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane?
The IUPAC name of 2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane (CID 143230785) is 2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane.
What is the SMILES notation for 2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane?
The canonical SMILES for 2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane is C=C(OC)/C(Cl)=C\C(=C)C1CC(C)O1.
What is the InChIKey of 2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane?
The InChIKey is AUXOKCAJAOPYMY-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H15ClO2/c1-7(11-6-8(2)14-11)5-10(12)9(3)13-4/h5,8,11H,1,3,6H2,2,4H3/b10-5+.
What are the key properties of 2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane?
2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane has a molecular weight of 214.69 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-4-chloro-5-methoxyhexa-1,3,5-trien-2-yl]-4-methyloxetane is sourced from PubChem (CID 143230785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).