3-methyldodecane

C13H28 — CID 28469

IUPAC3-methyldodecane
SMILESCCCCCCCCCC(C)CC
InChIInChI=1S/C13H28/c1-4-6-7-8-9-10-11-12-13(3)5-2/h13H,4-12H2,1-3H3
InChIKeyGRJUENNHVNYCHD-UHFFFAOYSA-N
MW184.37 g/mol
LogP5.17
Rot. Bonds9

About 3-methyldodecane

3-methyldodecane (PubChem CID 28469) has the molecular formula C13H28 and a molecular weight of 184.37 g/mol. Its IUPAC name is 3-methyldodecane.

Molecular Properties

Compound Name3-methyldodecane
PubChem CID28469
Molecular FormulaC13H28
Molecular Weight184.37 g/mol
Exact Mass184.22
IUPAC Name3-methyldodecane
SMILESCCCCCCCCCC(C)CC
InChIInChI=1S/C13H28/c1-4-6-7-8-9-10-11-12-13(3)5-2/h13H,4-12H2,1-3H3
InChIKeyGRJUENNHVNYCHD-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500184.37
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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Related Compounds

hexane;3-methylnonane
CID 173294071
(3R)-3-methylhexacosane
CID 134824557
(3R)-3-methyloctadecane
CID 98094048
(3R)-3-methyltetracosane
CID 162842417
3,17-dimethylheptatriacontane
CID 6431061
3,13-dimethyltritriacontane
CID 6431058
methane;3-methyltridecane
CID 161019087
3,17-dimethylhentriacontane
CID 6431060
(3R,11S)-3,11-dimethyltricosane
CID 163011810
3,13,19-trimethylheptatriacontane
CID 172565400
azane;3-methylnonane
CID 88699159
3,14-dimethylhexacosane
CID 91515224

Frequently Asked Questions

What is the IUPAC name of 3-methyldodecane?
The IUPAC name of 3-methyldodecane (CID 28469) is 3-methyldodecane.
What is the SMILES notation for 3-methyldodecane?
The canonical SMILES for 3-methyldodecane is CCCCCCCCCC(C)CC.
What is the InChIKey of 3-methyldodecane?
The InChIKey is GRJUENNHVNYCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28/c1-4-6-7-8-9-10-11-12-13(3)5-2/h13H,4-12H2,1-3H3.
What are the key properties of 3-methyldodecane?
3-methyldodecane has a molecular weight of 184.37 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyldodecane is sourced from PubChem (CID 28469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).