octane

C8H18 — CID 356

IUPACoctane
SMILESCCCCCCCC
InChIInChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
InChIKeyTVMXDCGIABBOFY-UHFFFAOYSA-N
MW114.23 g/mol
LogP3.37
Rot. Bonds5

About octane

octane (PubChem CID 356) has the molecular formula C8H18 and a molecular weight of 114.23 g/mol. Its IUPAC name is octane.

Molecular Properties

Compound Nameoctane
PubChem CID356
Molecular FormulaC8H18
Molecular Weight114.23 g/mol
Exact Mass114.14
IUPAC Nameoctane
SMILESCCCCCCCC
InChIInChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
InChIKeyTVMXDCGIABBOFY-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.23
LogP ≤ 53.37
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

Heptane
CID 8900
Decane
CID 15600
Nonane
CID 8141
Pentadecane
CID 12391
Hexadecane
CID 11006
Undecane
CID 14257
Tridecane
CID 12388
Dodecane
CID 8182
Tetradecane
CID 12389
Nonadecane
CID 12401
Heptadecane
CID 12398
Octacosane
CID 12408

Frequently Asked Questions

What is the IUPAC name of octane?
The IUPAC name of octane (CID 356) is octane.
What is the SMILES notation for octane?
The canonical SMILES for octane is CCCCCCCC.
What is the InChIKey of octane?
The InChIKey is TVMXDCGIABBOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3.
What are the key properties of octane?
octane has a molecular weight of 114.23 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octane is sourced from PubChem (CID 356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).