dodecan-6-ylbenzene

C18H30 — CID 17629

IUPACdodecan-6-ylbenzene
SMILESCCCCCCC(CCCCC)c1ccccc1
InChIInChI=1S/C18H30/c1-3-5-7-10-14-17(13-9-6-4-2)18-15-11-8-12-16-18/h8,11-12,15-17H,3-7,9-10,13-14H2,1-2H3
InChIKeyZYHJQFMTTFCBKH-UHFFFAOYSA-N
MW246.44 g/mol
LogP6.32
Rot. Bonds10

About dodecan-6-ylbenzene

dodecan-6-ylbenzene (PubChem CID 17629) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is dodecan-6-ylbenzene.

Molecular Properties

Compound Namedodecan-6-ylbenzene
PubChem CID17629
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Namedodecan-6-ylbenzene
SMILESCCCCCCC(CCCCC)c1ccccc1
InChIInChI=1S/C18H30/c1-3-5-7-10-14-17(13-9-6-4-2)18-15-11-8-12-16-18/h8,11-12,15-17H,3-7,9-10,13-14H2,1-2H3
InChIKeyZYHJQFMTTFCBKH-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 56.32
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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Frequently Asked Questions

What is the IUPAC name of dodecan-6-ylbenzene?
The IUPAC name of dodecan-6-ylbenzene (CID 17629) is dodecan-6-ylbenzene.
What is the SMILES notation for dodecan-6-ylbenzene?
The canonical SMILES for dodecan-6-ylbenzene is CCCCCCC(CCCCC)c1ccccc1.
What is the InChIKey of dodecan-6-ylbenzene?
The InChIKey is ZYHJQFMTTFCBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30/c1-3-5-7-10-14-17(13-9-6-4-2)18-15-11-8-12-16-18/h8,11-12,15-17H,3-7,9-10,13-14H2,1-2H3.
What are the key properties of dodecan-6-ylbenzene?
dodecan-6-ylbenzene has a molecular weight of 246.44 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-6-ylbenzene is sourced from PubChem (CID 17629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).