dodecane;methane

C13H30 — CID 22277750

IUPACdodecane;methane
SMILESC.CCCCCCCCCCCC
InChIInChI=1S/C12H26.CH4/c1-3-5-7-9-11-12-10-8-6-4-2;/h3-12H2,1-2H3;1H4
InChIKeyPBVWVLGUNLKLLC-UHFFFAOYSA-N
MW186.38 g/mol
LogP5.56
Rot. Bonds9

About dodecane;methane

dodecane;methane (PubChem CID 22277750) has the molecular formula C13H30 and a molecular weight of 186.38 g/mol. Its IUPAC name is dodecane;methane.

Molecular Properties

Compound Namedodecane;methane
PubChem CID22277750
Molecular FormulaC13H30
Molecular Weight186.38 g/mol
Exact Mass186.23
IUPAC Namedodecane;methane
SMILESC.CCCCCCCCCCCC
InChIInChI=1S/C12H26.CH4/c1-3-5-7-9-11-12-10-8-6-4-2;/h3-12H2,1-2H3;1H4
InChIKeyPBVWVLGUNLKLLC-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500186.38
LogP ≤ 55.56
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

bis(hexadecane);methane
CID 161318895
bis(hexacosane);methane
CID 157430725
azane;docosane;methane
CID 175254385
butane;pentakis(heptane);methane
CID 160660769
methane;octane;dihydrochloride
CID 174397937
azane;methane;undecane
CID 159407970
ethane;heptane;methane
CID 142916060
ethane;methane;octane
CID 158155293
ethane;methane;tridecane
CID 159295261
CID 161246447
CID 161246447
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782

Frequently Asked Questions

What is the IUPAC name of dodecane;methane?
The IUPAC name of dodecane;methane (CID 22277750) is dodecane;methane.
What is the SMILES notation for dodecane;methane?
The canonical SMILES for dodecane;methane is C.CCCCCCCCCCCC.
What is the InChIKey of dodecane;methane?
The InChIKey is PBVWVLGUNLKLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26.CH4/c1-3-5-7-9-11-12-10-8-6-4-2;/h3-12H2,1-2H3;1H4.
What are the key properties of dodecane;methane?
dodecane;methane has a molecular weight of 186.38 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane;methane is sourced from PubChem (CID 22277750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).