1-(butoxymethyl)-4-chlorobenzene

C11H15ClO — CID 11298562

IUPAC1-(butoxymethyl)-4-chlorobenzene
SMILESCCCCOCc1ccc(Cl)cc1
InChIInChI=1S/C11H15ClO/c1-2-3-8-13-9-10-4-6-11(12)7-5-10/h4-7H,2-3,8-9H2,1H3
InChIKeyMSCKAZADNIDXEK-UHFFFAOYSA-N
MW198.69 g/mol
LogP3.66
Rot. Bonds5

About 1-(butoxymethyl)-4-chlorobenzene

1-(butoxymethyl)-4-chlorobenzene (PubChem CID 11298562) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is 1-(butoxymethyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(butoxymethyl)-4-chlorobenzene
PubChem CID11298562
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name1-(butoxymethyl)-4-chlorobenzene
SMILESCCCCOCc1ccc(Cl)cc1
InChIInChI=1S/C11H15ClO/c1-2-3-8-13-9-10-4-6-11(12)7-5-10/h4-7H,2-3,8-9H2,1H3
InChIKeyMSCKAZADNIDXEK-UHFFFAOYSA-N
XLogP3.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(butoxymethyl)-4-chlorobenzene?
The IUPAC name of 1-(butoxymethyl)-4-chlorobenzene (CID 11298562) is 1-(butoxymethyl)-4-chlorobenzene.
What is the SMILES notation for 1-(butoxymethyl)-4-chlorobenzene?
The canonical SMILES for 1-(butoxymethyl)-4-chlorobenzene is CCCCOCc1ccc(Cl)cc1.
What is the InChIKey of 1-(butoxymethyl)-4-chlorobenzene?
The InChIKey is MSCKAZADNIDXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO/c1-2-3-8-13-9-10-4-6-11(12)7-5-10/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 1-(butoxymethyl)-4-chlorobenzene?
1-(butoxymethyl)-4-chlorobenzene has a molecular weight of 198.69 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butoxymethyl)-4-chlorobenzene is sourced from PubChem (CID 11298562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).