pentan-3-ylbenzene

C11H16 — CID 14527

IUPACpentan-3-ylbenzene
SMILESCCC(CC)c1ccccc1
InChIInChI=1S/C11H16/c1-3-10(4-2)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKeyPBWHJRFXUPLZDS-UHFFFAOYSA-N
MW148.25 g/mol
LogP3.59
Rot. Bonds3

About pentan-3-ylbenzene

pentan-3-ylbenzene (PubChem CID 14527) has the molecular formula C11H16 and a molecular weight of 148.25 g/mol. Its IUPAC name is pentan-3-ylbenzene.

Molecular Properties

Compound Namepentan-3-ylbenzene
PubChem CID14527
Molecular FormulaC11H16
Molecular Weight148.25 g/mol
Exact Mass148.13
IUPAC Namepentan-3-ylbenzene
SMILESCCC(CC)c1ccccc1
InChIInChI=1S/C11H16/c1-3-10(4-2)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKeyPBWHJRFXUPLZDS-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of pentan-3-ylbenzene?
The IUPAC name of pentan-3-ylbenzene (CID 14527) is pentan-3-ylbenzene.
What is the SMILES notation for pentan-3-ylbenzene?
The canonical SMILES for pentan-3-ylbenzene is CCC(CC)c1ccccc1.
What is the InChIKey of pentan-3-ylbenzene?
The InChIKey is PBWHJRFXUPLZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16/c1-3-10(4-2)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3.
What are the key properties of pentan-3-ylbenzene?
pentan-3-ylbenzene has a molecular weight of 148.25 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-ylbenzene is sourced from PubChem (CID 14527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).