6-chlorohepta-1,2,6-trienyl acetate

C9H11ClO2 — CID 57452739

IUPAC6-chlorohepta-1,2,6-trienyl acetate
SMILESC=C(Cl)CCC=C=COC(C)=O
InChIInChI=1S/C9H11ClO2/c1-8(10)6-4-3-5-7-12-9(2)11/h3,7H,1,4,6H2,2H3
InChIKeyBDDUUBYTDWYKCZ-UHFFFAOYSA-N
MW186.64 g/mol
LogP2.75
Rot. Bonds4

About 6-chlorohepta-1,2,6-trienyl acetate

6-chlorohepta-1,2,6-trienyl acetate (PubChem CID 57452739) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is 6-chlorohepta-1,2,6-trienyl acetate.

Molecular Properties

Compound Name6-chlorohepta-1,2,6-trienyl acetate
PubChem CID57452739
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name6-chlorohepta-1,2,6-trienyl acetate
SMILESC=C(Cl)CCC=C=COC(C)=O
InChIInChI=1S/C9H11ClO2/c1-8(10)6-4-3-5-7-12-9(2)11/h3,7H,1,4,6H2,2H3
InChIKeyBDDUUBYTDWYKCZ-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chlorohepta-1,2,6-trienyl acetate?
The IUPAC name of 6-chlorohepta-1,2,6-trienyl acetate (CID 57452739) is 6-chlorohepta-1,2,6-trienyl acetate.
What is the SMILES notation for 6-chlorohepta-1,2,6-trienyl acetate?
The canonical SMILES for 6-chlorohepta-1,2,6-trienyl acetate is C=C(Cl)CCC=C=COC(C)=O.
What is the InChIKey of 6-chlorohepta-1,2,6-trienyl acetate?
The InChIKey is BDDUUBYTDWYKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-8(10)6-4-3-5-7-12-9(2)11/h3,7H,1,4,6H2,2H3.
What are the key properties of 6-chlorohepta-1,2,6-trienyl acetate?
6-chlorohepta-1,2,6-trienyl acetate has a molecular weight of 186.64 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohepta-1,2,6-trienyl acetate is sourced from PubChem (CID 57452739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).