1-(chloromethyl)-4-octoxybenzene

C15H23ClO — CID 14674286

IUPAC1-(chloromethyl)-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(CCl)cc1
InChIInChI=1S/C15H23ClO/c1-2-3-4-5-6-7-12-17-15-10-8-14(13-16)9-11-15/h8-11H,2-7,12-13H2,1H3
InChIKeyOFVQMKNVOIJMNJ-UHFFFAOYSA-N
MW254.80 g/mol
LogP5.16
Rot. Bonds9

About 1-(chloromethyl)-4-octoxybenzene

1-(chloromethyl)-4-octoxybenzene (PubChem CID 14674286) has the molecular formula C15H23ClO and a molecular weight of 254.80 g/mol. Its IUPAC name is 1-(chloromethyl)-4-octoxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-octoxybenzene
PubChem CID14674286
Molecular FormulaC15H23ClO
Molecular Weight254.80 g/mol
Exact Mass254.14
IUPAC Name1-(chloromethyl)-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(CCl)cc1
InChIInChI=1S/C15H23ClO/c1-2-3-4-5-6-7-12-17-15-10-8-14(13-16)9-11-15/h8-11H,2-7,12-13H2,1H3
InChIKeyOFVQMKNVOIJMNJ-UHFFFAOYSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.80
LogP ≤ 55.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-octoxybenzene?
The IUPAC name of 1-(chloromethyl)-4-octoxybenzene (CID 14674286) is 1-(chloromethyl)-4-octoxybenzene.
What is the SMILES notation for 1-(chloromethyl)-4-octoxybenzene?
The canonical SMILES for 1-(chloromethyl)-4-octoxybenzene is CCCCCCCCOc1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-octoxybenzene?
The InChIKey is OFVQMKNVOIJMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO/c1-2-3-4-5-6-7-12-17-15-10-8-14(13-16)9-11-15/h8-11H,2-7,12-13H2,1H3.
What are the key properties of 1-(chloromethyl)-4-octoxybenzene?
1-(chloromethyl)-4-octoxybenzene has a molecular weight of 254.80 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-octoxybenzene is sourced from PubChem (CID 14674286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).