3-chloro-1-octylcycloheptene

C15H27Cl — CID 107383725

IUPAC3-chloro-1-octylcycloheptene
SMILESCCCCCCCCC1=CC(Cl)CCCC1
InChIInChI=1S/C15H27Cl/c1-2-3-4-5-6-7-10-14-11-8-9-12-15(16)13-14/h13,15H,2-12H2,1H3
InChIKeyWLQKPERGBNHVAE-UHFFFAOYSA-N
MW242.83 g/mol
LogP5.84
Rot. Bonds7

About 3-chloro-1-octylcycloheptene

3-chloro-1-octylcycloheptene (PubChem CID 107383725) has the molecular formula C15H27Cl and a molecular weight of 242.83 g/mol. Its IUPAC name is 3-chloro-1-octylcycloheptene.

Molecular Properties

Compound Name3-chloro-1-octylcycloheptene
PubChem CID107383725
Molecular FormulaC15H27Cl
Molecular Weight242.83 g/mol
Exact Mass242.18
IUPAC Name3-chloro-1-octylcycloheptene
SMILESCCCCCCCCC1=CC(Cl)CCCC1
InChIInChI=1S/C15H27Cl/c1-2-3-4-5-6-7-10-14-11-8-9-12-15(16)13-14/h13,15H,2-12H2,1H3
InChIKeyWLQKPERGBNHVAE-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.83
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-chloro-1-octylcycloheptene?
The IUPAC name of 3-chloro-1-octylcycloheptene (CID 107383725) is 3-chloro-1-octylcycloheptene.
What is the SMILES notation for 3-chloro-1-octylcycloheptene?
The canonical SMILES for 3-chloro-1-octylcycloheptene is CCCCCCCCC1=CC(Cl)CCCC1.
What is the InChIKey of 3-chloro-1-octylcycloheptene?
The InChIKey is WLQKPERGBNHVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27Cl/c1-2-3-4-5-6-7-10-14-11-8-9-12-15(16)13-14/h13,15H,2-12H2,1H3.
What are the key properties of 3-chloro-1-octylcycloheptene?
3-chloro-1-octylcycloheptene has a molecular weight of 242.83 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-octylcycloheptene is sourced from PubChem (CID 107383725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).