1-(3-chloropentan-3-yl)-2,3-diethylbenzene

C15H23Cl — CID 140983253

IUPAC1-(3-chloropentan-3-yl)-2,3-diethylbenzene
SMILESCCc1cccc(C(Cl)(CC)CC)c1CC
InChIInChI=1S/C15H23Cl/c1-5-12-10-9-11-14(13(12)6-2)15(16,7-3)8-4/h9-11H,5-8H2,1-4H3
InChIKeyQBVJDYAXDHIOOX-UHFFFAOYSA-N
MW238.80 g/mol
LogP5.07
Rot. Bonds5

About 1-(3-chloropentan-3-yl)-2,3-diethylbenzene

1-(3-chloropentan-3-yl)-2,3-diethylbenzene (PubChem CID 140983253) has the molecular formula C15H23Cl and a molecular weight of 238.80 g/mol. Its IUPAC name is 1-(3-chloropentan-3-yl)-2,3-diethylbenzene.

Molecular Properties

Compound Name1-(3-chloropentan-3-yl)-2,3-diethylbenzene
PubChem CID140983253
Molecular FormulaC15H23Cl
Molecular Weight238.80 g/mol
Exact Mass238.15
IUPAC Name1-(3-chloropentan-3-yl)-2,3-diethylbenzene
SMILESCCc1cccc(C(Cl)(CC)CC)c1CC
InChIInChI=1S/C15H23Cl/c1-5-12-10-9-11-14(13(12)6-2)15(16,7-3)8-4/h9-11H,5-8H2,1-4H3
InChIKeyQBVJDYAXDHIOOX-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.80
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropentan-3-yl)-2,3-diethylbenzene?
The IUPAC name of 1-(3-chloropentan-3-yl)-2,3-diethylbenzene (CID 140983253) is 1-(3-chloropentan-3-yl)-2,3-diethylbenzene.
What is the SMILES notation for 1-(3-chloropentan-3-yl)-2,3-diethylbenzene?
The canonical SMILES for 1-(3-chloropentan-3-yl)-2,3-diethylbenzene is CCc1cccc(C(Cl)(CC)CC)c1CC.
What is the InChIKey of 1-(3-chloropentan-3-yl)-2,3-diethylbenzene?
The InChIKey is QBVJDYAXDHIOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl/c1-5-12-10-9-11-14(13(12)6-2)15(16,7-3)8-4/h9-11H,5-8H2,1-4H3.
What are the key properties of 1-(3-chloropentan-3-yl)-2,3-diethylbenzene?
1-(3-chloropentan-3-yl)-2,3-diethylbenzene has a molecular weight of 238.80 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropentan-3-yl)-2,3-diethylbenzene is sourced from PubChem (CID 140983253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).