3,14-dimethylhexacosane

C28H58 — CID 91515224

IUPAC3,14-dimethylhexacosane
SMILESCCCCCCCCCCCCC(C)CCCCCCCCCCC(C)CC
InChIInChI=1S/C28H58/c1-5-7-8-9-10-11-12-16-19-22-25-28(4)26-23-20-17-14-13-15-18-21-24-27(3)6-2/h27-28H,5-26H2,1-4H3
InChIKeyPLYQQCPTFYIUDK-UHFFFAOYSA-N
MW394.77 g/mol
LogP10.88
Rot. Bonds23

About 3,14-dimethylhexacosane

3,14-dimethylhexacosane (PubChem CID 91515224) has the molecular formula C28H58 and a molecular weight of 394.77 g/mol. Its IUPAC name is 3,14-dimethylhexacosane.

Molecular Properties

Compound Name3,14-dimethylhexacosane
PubChem CID91515224
Molecular FormulaC28H58
Molecular Weight394.77 g/mol
Exact Mass394.45
IUPAC Name3,14-dimethylhexacosane
SMILESCCCCCCCCCCCCC(C)CCCCCCCCCCC(C)CC
InChIInChI=1S/C28H58/c1-5-7-8-9-10-11-12-16-19-22-25-28(4)26-23-20-17-14-13-15-18-21-24-27(3)6-2/h27-28H,5-26H2,1-4H3
InChIKeyPLYQQCPTFYIUDK-UHFFFAOYSA-N
XLogP10.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.77
LogP ≤ 510.88
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

3,17-dimethylheptatriacontane
CID 6431061
3,13-dimethyltritriacontane
CID 6431058
3,13,19-trimethylheptatriacontane
CID 172565400
3,17-dimethylhentriacontane
CID 6431060
(3R,11S)-3,11-dimethyltricosane
CID 163011810
3,7,15-trimethylnonacosane
CID 6430417
3,9,13,27-tetramethylhentetracontane
CID 6430636
3,7,11,15-tetramethylpentatriacontane
CID 6431066
hexane;3-methylnonane
CID 173294071
(3R)-3-methylhexacosane
CID 134824557
(3R)-3-methyloctadecane
CID 98094048
3-methyldodecane
CID 28469

Frequently Asked Questions

What is the IUPAC name of 3,14-dimethylhexacosane?
The IUPAC name of 3,14-dimethylhexacosane (CID 91515224) is 3,14-dimethylhexacosane.
What is the SMILES notation for 3,14-dimethylhexacosane?
The canonical SMILES for 3,14-dimethylhexacosane is CCCCCCCCCCCCC(C)CCCCCCCCCCC(C)CC.
What is the InChIKey of 3,14-dimethylhexacosane?
The InChIKey is PLYQQCPTFYIUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58/c1-5-7-8-9-10-11-12-16-19-22-25-28(4)26-23-20-17-14-13-15-18-21-24-27(3)6-2/h27-28H,5-26H2,1-4H3.
What are the key properties of 3,14-dimethylhexacosane?
3,14-dimethylhexacosane has a molecular weight of 394.77 g/mol, XLogP of 10.88, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14-dimethylhexacosane is sourced from PubChem (CID 91515224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).