hexan-2-ylbenzene

C12H18 — CID 22385

IUPAChexan-2-ylbenzene
SMILESCCCCC(C)c1ccccc1
InChIInChI=1S/C12H18/c1-3-4-8-11(2)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyCYBSWFUWEZFKNJ-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.98
Rot. Bonds4

About hexan-2-ylbenzene

hexan-2-ylbenzene (PubChem CID 22385) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is hexan-2-ylbenzene.

Molecular Properties

Compound Namehexan-2-ylbenzene
PubChem CID22385
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Namehexan-2-ylbenzene
SMILESCCCCC(C)c1ccccc1
InChIInChI=1S/C12H18/c1-3-4-8-11(2)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyCYBSWFUWEZFKNJ-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Biphenyl
CID 7095
Toluene
CID 1140
O-Xylene
CID 7237
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
M-Xylene
CID 7929
P-Xylene
CID 7809
P-Cymene
CID 7463
Indene
CID 7219
1,2,4-Trimethylbenzene
CID 7247
Cumene
CID 7406

Frequently Asked Questions

What is the IUPAC name of hexan-2-ylbenzene?
The IUPAC name of hexan-2-ylbenzene (CID 22385) is hexan-2-ylbenzene.
What is the SMILES notation for hexan-2-ylbenzene?
The canonical SMILES for hexan-2-ylbenzene is CCCCC(C)c1ccccc1.
What is the InChIKey of hexan-2-ylbenzene?
The InChIKey is CYBSWFUWEZFKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-3-4-8-11(2)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3.
What are the key properties of hexan-2-ylbenzene?
hexan-2-ylbenzene has a molecular weight of 162.28 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-ylbenzene is sourced from PubChem (CID 22385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).