4-[(E)-7-chlorohept-1-enyl]oxane

C12H21ClO — CID 169432356

IUPAC4-[(E)-7-chlorohept-1-enyl]oxane
SMILESClCCCCC/C=C/C1CCOCC1
InChIInChI=1S/C12H21ClO/c13-9-5-3-1-2-4-6-12-7-10-14-11-8-12/h4,6,12H,1-3,5,7-11H2/b6-4+
InChIKeyBQUJQIFWQBJUGZ-GQCTYLIASA-N
MW216.75 g/mol
LogP3.77
Rot. Bonds6

About 4-[(E)-7-chlorohept-1-enyl]oxane

4-[(E)-7-chlorohept-1-enyl]oxane (PubChem CID 169432356) has the molecular formula C12H21ClO and a molecular weight of 216.75 g/mol. Its IUPAC name is 4-[(E)-7-chlorohept-1-enyl]oxane.

Molecular Properties

Compound Name4-[(E)-7-chlorohept-1-enyl]oxane
PubChem CID169432356
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name4-[(E)-7-chlorohept-1-enyl]oxane
SMILESClCCCCC/C=C/C1CCOCC1
InChIInChI=1S/C12H21ClO/c13-9-5-3-1-2-4-6-12-7-10-14-11-8-12/h4,6,12H,1-3,5,7-11H2/b6-4+
InChIKeyBQUJQIFWQBJUGZ-GQCTYLIASA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.75
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-7-chlorohept-1-enyl]oxane?
The IUPAC name of 4-[(E)-7-chlorohept-1-enyl]oxane (CID 169432356) is 4-[(E)-7-chlorohept-1-enyl]oxane.
What is the SMILES notation for 4-[(E)-7-chlorohept-1-enyl]oxane?
The canonical SMILES for 4-[(E)-7-chlorohept-1-enyl]oxane is ClCCCCC/C=C/C1CCOCC1.
What is the InChIKey of 4-[(E)-7-chlorohept-1-enyl]oxane?
The InChIKey is BQUJQIFWQBJUGZ-GQCTYLIASA-N. The full InChI is InChI=1S/C12H21ClO/c13-9-5-3-1-2-4-6-12-7-10-14-11-8-12/h4,6,12H,1-3,5,7-11H2/b6-4+.
What are the key properties of 4-[(E)-7-chlorohept-1-enyl]oxane?
4-[(E)-7-chlorohept-1-enyl]oxane has a molecular weight of 216.75 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-7-chlorohept-1-enyl]oxane is sourced from PubChem (CID 169432356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).