2-chloro-1,4-dipentoxybenzene

C16H25ClO2 — CID 4295065

IUPAC2-chloro-1,4-dipentoxybenzene
SMILESCCCCCOc1ccc(OCCCCC)c(Cl)c1
InChIInChI=1S/C16H25ClO2/c1-3-5-7-11-18-14-9-10-16(15(17)13-14)19-12-8-6-4-2/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyAFAQYNZHIWKNKO-UHFFFAOYSA-N
MW284.83 g/mol
LogP5.48
Rot. Bonds10

About 2-chloro-1,4-dipentoxybenzene

2-chloro-1,4-dipentoxybenzene (PubChem CID 4295065) has the molecular formula C16H25ClO2 and a molecular weight of 284.83 g/mol. Its IUPAC name is 2-chloro-1,4-dipentoxybenzene.

Molecular Properties

Compound Name2-chloro-1,4-dipentoxybenzene
PubChem CID4295065
Molecular FormulaC16H25ClO2
Molecular Weight284.83 g/mol
Exact Mass284.15
IUPAC Name2-chloro-1,4-dipentoxybenzene
SMILESCCCCCOc1ccc(OCCCCC)c(Cl)c1
InChIInChI=1S/C16H25ClO2/c1-3-5-7-11-18-14-9-10-16(15(17)13-14)19-12-8-6-4-2/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyAFAQYNZHIWKNKO-UHFFFAOYSA-N
XLogP5.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.83
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-chloro-1,4-dipentoxybenzene?
The IUPAC name of 2-chloro-1,4-dipentoxybenzene (CID 4295065) is 2-chloro-1,4-dipentoxybenzene.
What is the SMILES notation for 2-chloro-1,4-dipentoxybenzene?
The canonical SMILES for 2-chloro-1,4-dipentoxybenzene is CCCCCOc1ccc(OCCCCC)c(Cl)c1.
What is the InChIKey of 2-chloro-1,4-dipentoxybenzene?
The InChIKey is AFAQYNZHIWKNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO2/c1-3-5-7-11-18-14-9-10-16(15(17)13-14)19-12-8-6-4-2/h9-10,13H,3-8,11-12H2,1-2H3.
What are the key properties of 2-chloro-1,4-dipentoxybenzene?
2-chloro-1,4-dipentoxybenzene has a molecular weight of 284.83 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,4-dipentoxybenzene is sourced from PubChem (CID 4295065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).