(9R)-9-methylicosane

C21H44 — CID 170848391

IUPAC(9R)-9-methylicosane
SMILESCCCCCCCCCCC[C@H](C)CCCCCCCC
InChIInChI=1S/C21H44/c1-4-6-8-10-12-13-14-16-18-20-21(3)19-17-15-11-9-7-5-2/h21H,4-20H2,1-3H3/t21-/m1/s1
InChIKeyBLABZBZRIQVOBV-OAQYLSRUSA-N
MW296.58 g/mol
LogP8.29
Rot. Bonds17

About (9R)-9-methylicosane

(9R)-9-methylicosane (PubChem CID 170848391) has the molecular formula C21H44 and a molecular weight of 296.58 g/mol. Its IUPAC name is (9R)-9-methylicosane.

Molecular Properties

Compound Name(9R)-9-methylicosane
PubChem CID170848391
Molecular FormulaC21H44
Molecular Weight296.58 g/mol
Exact Mass296.34
IUPAC Name(9R)-9-methylicosane
SMILESCCCCCCCCCCC[C@H](C)CCCCCCCC
InChIInChI=1S/C21H44/c1-4-6-8-10-12-13-14-16-18-20-21(3)19-17-15-11-9-7-5-2/h21H,4-20H2,1-3H3/t21-/m1/s1
InChIKeyBLABZBZRIQVOBV-OAQYLSRUSA-N
XLogP8.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.58
LogP ≤ 58.29
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
6-methylheptacosane
CID 22223776
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

Frequently Asked Questions

What is the IUPAC name of (9R)-9-methylicosane?
The IUPAC name of (9R)-9-methylicosane (CID 170848391) is (9R)-9-methylicosane.
What is the SMILES notation for (9R)-9-methylicosane?
The canonical SMILES for (9R)-9-methylicosane is CCCCCCCCCCC[C@H](C)CCCCCCCC.
What is the InChIKey of (9R)-9-methylicosane?
The InChIKey is BLABZBZRIQVOBV-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H44/c1-4-6-8-10-12-13-14-16-18-20-21(3)19-17-15-11-9-7-5-2/h21H,4-20H2,1-3H3/t21-/m1/s1.
What are the key properties of (9R)-9-methylicosane?
(9R)-9-methylicosane has a molecular weight of 296.58 g/mol, XLogP of 8.29, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-methylicosane is sourced from PubChem (CID 170848391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).