3-hexyl-1,1-dimethylcyclopentane

C13H26 — CID 544787

IUPAC3-hexyl-1,1-dimethylcyclopentane
SMILESCCCCCCC1CCC(C)(C)C1
InChIInChI=1S/C13H26/c1-4-5-6-7-8-12-9-10-13(2,3)11-12/h12H,4-11H2,1-3H3
InChIKeySACQRZQXAFXBGK-UHFFFAOYSA-N
MW182.35 g/mol
LogP4.78
Rot. Bonds5

About 3-hexyl-1,1-dimethylcyclopentane

3-hexyl-1,1-dimethylcyclopentane (PubChem CID 544787) has the molecular formula C13H26 and a molecular weight of 182.35 g/mol. Its IUPAC name is 3-hexyl-1,1-dimethylcyclopentane.

Molecular Properties

Compound Name3-hexyl-1,1-dimethylcyclopentane
PubChem CID544787
Molecular FormulaC13H26
Molecular Weight182.35 g/mol
Exact Mass182.20
IUPAC Name3-hexyl-1,1-dimethylcyclopentane
SMILESCCCCCCC1CCC(C)(C)C1
InChIInChI=1S/C13H26/c1-4-5-6-7-8-12-9-10-13(2,3)11-12/h12H,4-11H2,1-3H3
InChIKeySACQRZQXAFXBGK-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.35
LogP ≤ 54.78
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 3-hexyl-1,1-dimethylcyclopentane?
The IUPAC name of 3-hexyl-1,1-dimethylcyclopentane (CID 544787) is 3-hexyl-1,1-dimethylcyclopentane.
What is the SMILES notation for 3-hexyl-1,1-dimethylcyclopentane?
The canonical SMILES for 3-hexyl-1,1-dimethylcyclopentane is CCCCCCC1CCC(C)(C)C1.
What is the InChIKey of 3-hexyl-1,1-dimethylcyclopentane?
The InChIKey is SACQRZQXAFXBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26/c1-4-5-6-7-8-12-9-10-13(2,3)11-12/h12H,4-11H2,1-3H3.
What are the key properties of 3-hexyl-1,1-dimethylcyclopentane?
3-hexyl-1,1-dimethylcyclopentane has a molecular weight of 182.35 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1,1-dimethylcyclopentane is sourced from PubChem (CID 544787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).