5,6-dichloro-2-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1-benzofuran

C21H26Cl2O — CID 134495428

IUPAC5,6-dichloro-2-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1-benzofuran
SMILESCC(C)=CCC/C(C)=C/CCC(C)c1cc2cc(Cl)c(Cl)cc2o1
InChIInChI=1S/C21H26Cl2O/c1-14(2)7-5-8-15(3)9-6-10-16(4)20-12-17-11-18(22)19(23)13-21(17)24-20/h7,9,11-13,16H,5-6,8,10H2,1-4H3/b15-9+
InChIKeyADKQOYOARRITEQ-OQLLNIDSSA-N
MW365.34 g/mol
LogP8.32
Rot. Bonds7

About 5,6-dichloro-2-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1-benzofuran

5,6-dichloro-2-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1-benzofuran (PubChem CID 134495428) has the molecular formula C21H26Cl2O and a molecular weight of 365.34 g/mol. Its IUPAC name is 5,6-dichloro-2-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1-benzofuran.

Molecular Properties

Compound Name5,6-dichloro-2-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1-benzofuran
PubChem CID134495428
Molecular FormulaC21H26Cl2O
Molecular Weight365.34 g/mol
Exact Mass364.14
IUPAC Name5,6-dichloro-2-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1-benzofuran
SMILESCC(C)=CCC/C(C)=C/CCC(C)c1cc2cc(Cl)c(Cl)cc2o1
InChIInChI=1S/C21H26Cl2O/c1-14(2)7-5-8-15(3)9-6-10-16(4)20-12-17-11-18(22)19(23)13-21(17)24-20/h7,9,11-13,16H,5-6,8,10H2,1-4H3/b15-9+
InChIKeyADKQOYOARRITEQ-OQLLNIDSSA-N
XLogP8.32
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.34
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1-benzofuran?
The IUPAC name of 5,6-dichloro-2-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1-benzofuran (CID 134495428) is 5,6-dichloro-2-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1-benzofuran.
What is the SMILES notation for 5,6-dichloro-2-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1-benzofuran?
The canonical SMILES for 5,6-dichloro-2-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1-benzofuran is CC(C)=CCC/C(C)=C/CCC(C)c1cc2cc(Cl)c(Cl)cc2o1.
What is the InChIKey of 5,6-dichloro-2-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1-benzofuran?
The InChIKey is ADKQOYOARRITEQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H26Cl2O/c1-14(2)7-5-8-15(3)9-6-10-16(4)20-12-17-11-18(22)19(23)13-21(17)24-20/h7,9,11-13,16H,5-6,8,10H2,1-4H3/b15-9+.
What are the key properties of 5,6-dichloro-2-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1-benzofuran?
5,6-dichloro-2-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1-benzofuran has a molecular weight of 365.34 g/mol, XLogP of 8.32, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[(5E)-6,10-dimethylundeca-5,9-dien-2-yl]-1-benzofuran is sourced from PubChem (CID 134495428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).