6-methylheptacosane

C28H58 — CID 22223776

IUPAC6-methylheptacosane
SMILESCCCCCCCCCCCCCCCCCCCCCC(C)CCCCC
InChIInChI=1S/C28H58/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-28(3)26-24-7-5-2/h28H,4-27H2,1-3H3
InChIKeyGXGIPQGEMICGNK-UHFFFAOYSA-N
MW394.77 g/mol
LogP11.02
Rot. Bonds24

About 6-methylheptacosane

6-methylheptacosane (PubChem CID 22223776) has the molecular formula C28H58 and a molecular weight of 394.77 g/mol. Its IUPAC name is 6-methylheptacosane.

Molecular Properties

Compound Name6-methylheptacosane
PubChem CID22223776
Molecular FormulaC28H58
Molecular Weight394.77 g/mol
Exact Mass394.45
IUPAC Name6-methylheptacosane
SMILESCCCCCCCCCCCCCCCCCCCCCC(C)CCCCC
InChIInChI=1S/C28H58/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-28(3)26-24-7-5-2/h28H,4-27H2,1-3H3
InChIKeyGXGIPQGEMICGNK-UHFFFAOYSA-N
XLogP11.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.77
LogP ≤ 511.02
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

6-methyloctacosane
CID 22223942
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051
(6S)-6-methylnonadecane
CID 170848379
13,23-dimethylhexatriacontane
CID 6430392
15-methylhentriacontane
CID 6430031

Frequently Asked Questions

What is the IUPAC name of 6-methylheptacosane?
The IUPAC name of 6-methylheptacosane (CID 22223776) is 6-methylheptacosane.
What is the SMILES notation for 6-methylheptacosane?
The canonical SMILES for 6-methylheptacosane is CCCCCCCCCCCCCCCCCCCCCC(C)CCCCC.
What is the InChIKey of 6-methylheptacosane?
The InChIKey is GXGIPQGEMICGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-28(3)26-24-7-5-2/h28H,4-27H2,1-3H3.
What are the key properties of 6-methylheptacosane?
6-methylheptacosane has a molecular weight of 394.77 g/mol, XLogP of 11.02, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptacosane is sourced from PubChem (CID 22223776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).