1-chloro-4-pentylbenzene

C11H15Cl — CID 2757748

IUPAC1-chloro-4-pentylbenzene
SMILESCCCCCc1ccc(Cl)cc1
InChIInChI=1S/C11H15Cl/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3
InChIKeyGPRIKJSAAYMDPC-UHFFFAOYSA-N
MW182.69 g/mol
LogP4.07
Rot. Bonds4

About 1-chloro-4-pentylbenzene

1-chloro-4-pentylbenzene (PubChem CID 2757748) has the molecular formula C11H15Cl and a molecular weight of 182.69 g/mol. Its IUPAC name is 1-chloro-4-pentylbenzene.

Molecular Properties

Compound Name1-chloro-4-pentylbenzene
PubChem CID2757748
Molecular FormulaC11H15Cl
Molecular Weight182.69 g/mol
Exact Mass182.09
IUPAC Name1-chloro-4-pentylbenzene
SMILESCCCCCc1ccc(Cl)cc1
InChIInChI=1S/C11H15Cl/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3
InChIKeyGPRIKJSAAYMDPC-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.69
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-chloro-4-pentylbenzene?
The IUPAC name of 1-chloro-4-pentylbenzene (CID 2757748) is 1-chloro-4-pentylbenzene.
What is the SMILES notation for 1-chloro-4-pentylbenzene?
The canonical SMILES for 1-chloro-4-pentylbenzene is CCCCCc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-pentylbenzene?
The InChIKey is GPRIKJSAAYMDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5H2,1H3.
What are the key properties of 1-chloro-4-pentylbenzene?
1-chloro-4-pentylbenzene has a molecular weight of 182.69 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-pentylbenzene is sourced from PubChem (CID 2757748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).