1-chloro-2-hexyl-3-methoxybenzene

C13H19ClO — CID 166753940

IUPAC1-chloro-2-hexyl-3-methoxybenzene
SMILESCCCCCCc1c(Cl)cccc1OC
InChIInChI=1S/C13H19ClO/c1-3-4-5-6-8-11-12(14)9-7-10-13(11)15-2/h7,9-10H,3-6,8H2,1-2H3
InChIKeyOUSQLBLVWVFTSP-UHFFFAOYSA-N
MW226.75 g/mol
LogP4.47
Rot. Bonds6

About 1-chloro-2-hexyl-3-methoxybenzene

1-chloro-2-hexyl-3-methoxybenzene (PubChem CID 166753940) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-chloro-2-hexyl-3-methoxybenzene.

Molecular Properties

Compound Name1-chloro-2-hexyl-3-methoxybenzene
PubChem CID166753940
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-chloro-2-hexyl-3-methoxybenzene
SMILESCCCCCCc1c(Cl)cccc1OC
InChIInChI=1S/C13H19ClO/c1-3-4-5-6-8-11-12(14)9-7-10-13(11)15-2/h7,9-10H,3-6,8H2,1-2H3
InChIKeyOUSQLBLVWVFTSP-UHFFFAOYSA-N
XLogP4.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 54.47
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-hexyl-3-methoxybenzene?
The IUPAC name of 1-chloro-2-hexyl-3-methoxybenzene (CID 166753940) is 1-chloro-2-hexyl-3-methoxybenzene.
What is the SMILES notation for 1-chloro-2-hexyl-3-methoxybenzene?
The canonical SMILES for 1-chloro-2-hexyl-3-methoxybenzene is CCCCCCc1c(Cl)cccc1OC.
What is the InChIKey of 1-chloro-2-hexyl-3-methoxybenzene?
The InChIKey is OUSQLBLVWVFTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-3-4-5-6-8-11-12(14)9-7-10-13(11)15-2/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of 1-chloro-2-hexyl-3-methoxybenzene?
1-chloro-2-hexyl-3-methoxybenzene has a molecular weight of 226.75 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-hexyl-3-methoxybenzene is sourced from PubChem (CID 166753940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).