octan-2-ylcyclohexane

C14H28 — CID 17901

IUPACoctan-2-ylcyclohexane
SMILESCCCCCCC(C)C1CCCCC1
InChIInChI=1S/C14H28/c1-3-4-5-7-10-13(2)14-11-8-6-9-12-14/h13-14H,3-12H2,1-2H3
InChIKeyIRKYBYIUHWZQGP-UHFFFAOYSA-N
MW196.38 g/mol
LogP5.17
Rot. Bonds6

About octan-2-ylcyclohexane

octan-2-ylcyclohexane (PubChem CID 17901) has the molecular formula C14H28 and a molecular weight of 196.38 g/mol. Its IUPAC name is octan-2-ylcyclohexane.

Molecular Properties

Compound Nameoctan-2-ylcyclohexane
PubChem CID17901
Molecular FormulaC14H28
Molecular Weight196.38 g/mol
Exact Mass196.22
IUPAC Nameoctan-2-ylcyclohexane
SMILESCCCCCCC(C)C1CCCCC1
InChIInChI=1S/C14H28/c1-3-4-5-7-10-13(2)14-11-8-6-9-12-14/h13-14H,3-12H2,1-2H3
InChIKeyIRKYBYIUHWZQGP-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500196.38
LogP ≤ 55.17
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 octan-2-ylcyclohexane?
The IUPAC name of octan-2-ylcyclohexane (CID 17901) is octan-2-ylcyclohexane.
What is the SMILES notation for octan-2-ylcyclohexane?
The canonical SMILES for octan-2-ylcyclohexane is CCCCCCC(C)C1CCCCC1.
What is the InChIKey of octan-2-ylcyclohexane?
The InChIKey is IRKYBYIUHWZQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28/c1-3-4-5-7-10-13(2)14-11-8-6-9-12-14/h13-14H,3-12H2,1-2H3.
What are the key properties of octan-2-ylcyclohexane?
octan-2-ylcyclohexane has a molecular weight of 196.38 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-ylcyclohexane is sourced from PubChem (CID 17901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).