1-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzene

C16H21ClO — CID 6365754

IUPAC1-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzene
SMILESCC(C)=CCC/C(C)=C/COc1cccc(Cl)c1
InChIInChI=1S/C16H21ClO/c1-13(2)6-4-7-14(3)10-11-18-16-9-5-8-15(17)12-16/h5-6,8-10,12H,4,7,11H2,1-3H3/b14-10+
InChIKeyXYKQNKXVOSFKGS-GXDHUFHOSA-N
MW264.80 g/mol
LogP5.41
Rot. Bonds6

About 1-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzene

1-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzene (PubChem CID 6365754) has the molecular formula C16H21ClO and a molecular weight of 264.80 g/mol. Its IUPAC name is 1-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzene.

Molecular Properties

Compound Name1-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzene
PubChem CID6365754
Molecular FormulaC16H21ClO
Molecular Weight264.80 g/mol
Exact Mass264.13
IUPAC Name1-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzene
SMILESCC(C)=CCC/C(C)=C/COc1cccc(Cl)c1
InChIInChI=1S/C16H21ClO/c1-13(2)6-4-7-14(3)10-11-18-16-9-5-8-15(17)12-16/h5-6,8-10,12H,4,7,11H2,1-3H3/b14-10+
InChIKeyXYKQNKXVOSFKGS-GXDHUFHOSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.80
LogP ≤ 55.41
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 1-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzene?
The IUPAC name of 1-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzene (CID 6365754) is 1-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzene.
What is the SMILES notation for 1-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzene?
The canonical SMILES for 1-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzene is CC(C)=CCC/C(C)=C/COc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzene?
The InChIKey is XYKQNKXVOSFKGS-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H21ClO/c1-13(2)6-4-7-14(3)10-11-18-16-9-5-8-15(17)12-16/h5-6,8-10,12H,4,7,11H2,1-3H3/b14-10+.
What are the key properties of 1-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzene?
1-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzene has a molecular weight of 264.80 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzene is sourced from PubChem (CID 6365754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).