pentan-2-ylbenzene

C11H16 — CID 17627

IUPACpentan-2-ylbenzene
SMILESCCCC(C)c1ccccc1
InChIInChI=1S/C11H16/c1-3-7-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
InChIKeyLTHAIAJHDPJXLG-UHFFFAOYSA-N
MW148.25 g/mol
LogP3.59
Rot. Bonds3

About pentan-2-ylbenzene

pentan-2-ylbenzene (PubChem CID 17627) has the molecular formula C11H16 and a molecular weight of 148.25 g/mol. Its IUPAC name is pentan-2-ylbenzene.

Molecular Properties

Compound Namepentan-2-ylbenzene
PubChem CID17627
Molecular FormulaC11H16
Molecular Weight148.25 g/mol
Exact Mass148.13
IUPAC Namepentan-2-ylbenzene
SMILESCCCC(C)c1ccccc1
InChIInChI=1S/C11H16/c1-3-7-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
InChIKeyLTHAIAJHDPJXLG-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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Related Compounds

pentan-2-ylbenzene;2-propylpentylbenzene
CID 142193599
4-methylheptan-2-ylbenzene
CID 21055597
4-chlorobutan-2-ylbenzene
CID 570466
4-[(2S)-pentan-2-yl]pyridine
CID 166675231
[(2R)-4-ethoxybutan-2-yl]benzene
CID 67208388
[(E)-hept-5-en-2-yl]benzene
CID 22172140
(3,7-diphenyl-1-propyloctyl)benzene;methane;7-phenyldecan-4-ylbenzene
CID 158364228
6-methyl-2-phenylnonan-4-ol
CID 65150012
5-chloropentan-2-ylbenzene
CID 524354
1-ethyl-4-(3-phenylbutyl)benzene
CID 57279171
1-hexan-2-yl-4-phenylbenzene
CID 57161678
N-(3-phenylbutyl)hexan-1-amine
CID 63420973

Frequently Asked Questions

What is the IUPAC name of pentan-2-ylbenzene?
The IUPAC name of pentan-2-ylbenzene (CID 17627) is pentan-2-ylbenzene.
What is the SMILES notation for pentan-2-ylbenzene?
The canonical SMILES for pentan-2-ylbenzene is CCCC(C)c1ccccc1.
What is the InChIKey of pentan-2-ylbenzene?
The InChIKey is LTHAIAJHDPJXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16/c1-3-7-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3.
What are the key properties of pentan-2-ylbenzene?
pentan-2-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-2-ylbenzene is sourced from PubChem (CID 17627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).