6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxan-2-one

C11H15ClO2 — CID 134408114

IUPAC6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxan-2-one
SMILESC/C(Cl)=C\C=C(/C)C1CCCC(=O)O1
InChIInChI=1S/C11H15ClO2/c1-8(6-7-9(2)12)10-4-3-5-11(13)14-10/h6-7,10H,3-5H2,1-2H3/b8-6+,9-7+
InChIKeyCRKJIHKOASDIOT-CDJQDVQCSA-N
MW214.69 g/mol
LogP3.17
Rot. Bonds2

About 6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxan-2-one

6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxan-2-one (PubChem CID 134408114) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is 6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxan-2-one.

Molecular Properties

Compound Name6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxan-2-one
PubChem CID134408114
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Name6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxan-2-one
SMILESC/C(Cl)=C\C=C(/C)C1CCCC(=O)O1
InChIInChI=1S/C11H15ClO2/c1-8(6-7-9(2)12)10-4-3-5-11(13)14-10/h6-7,10H,3-5H2,1-2H3/b8-6+,9-7+
InChIKeyCRKJIHKOASDIOT-CDJQDVQCSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxan-2-one?
The IUPAC name of 6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxan-2-one (CID 134408114) is 6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxan-2-one.
What is the SMILES notation for 6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxan-2-one?
The canonical SMILES for 6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxan-2-one is C/C(Cl)=C\C=C(/C)C1CCCC(=O)O1.
What is the InChIKey of 6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxan-2-one?
The InChIKey is CRKJIHKOASDIOT-CDJQDVQCSA-N. The full InChI is InChI=1S/C11H15ClO2/c1-8(6-7-9(2)12)10-4-3-5-11(13)14-10/h6-7,10H,3-5H2,1-2H3/b8-6+,9-7+.
What are the key properties of 6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxan-2-one?
6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxan-2-one has a molecular weight of 214.69 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]oxan-2-one is sourced from PubChem (CID 134408114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).