undecan-3-ylbenzene

C17H28 — CID 20655

IUPACundecan-3-ylbenzene
SMILESCCCCCCCCC(CC)c1ccccc1
InChIInChI=1S/C17H28/c1-3-5-6-7-8-10-13-16(4-2)17-14-11-9-12-15-17/h9,11-12,14-16H,3-8,10,13H2,1-2H3
InChIKeyNVHBFHMWJJMQTG-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.93
Rot. Bonds9

About undecan-3-ylbenzene

undecan-3-ylbenzene (PubChem CID 20655) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is undecan-3-ylbenzene.

Molecular Properties

Compound Nameundecan-3-ylbenzene
PubChem CID20655
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Nameundecan-3-ylbenzene
SMILESCCCCCCCCC(CC)c1ccccc1
InChIInChI=1S/C17H28/c1-3-5-6-7-8-10-13-16(4-2)17-14-11-9-12-15-17/h9,11-12,14-16H,3-8,10,13H2,1-2H3
InChIKeyNVHBFHMWJJMQTG-UHFFFAOYSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.93
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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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 undecan-3-ylbenzene?
The IUPAC name of undecan-3-ylbenzene (CID 20655) is undecan-3-ylbenzene.
What is the SMILES notation for undecan-3-ylbenzene?
The canonical SMILES for undecan-3-ylbenzene is CCCCCCCCC(CC)c1ccccc1.
What is the InChIKey of undecan-3-ylbenzene?
The InChIKey is NVHBFHMWJJMQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28/c1-3-5-6-7-8-10-13-16(4-2)17-14-11-9-12-15-17/h9,11-12,14-16H,3-8,10,13H2,1-2H3.
What are the key properties of undecan-3-ylbenzene?
undecan-3-ylbenzene has a molecular weight of 232.41 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-3-ylbenzene is sourced from PubChem (CID 20655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).