(4S)-2,4-dimethylicosane

C22H46 — CID 134952934

IUPAC(4S)-2,4-dimethylicosane
SMILESCCCCCCCCCCCCCCCC[C@H](C)CC(C)C
InChIInChI=1S/C22H46/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(4)20-21(2)3/h21-22H,5-20H2,1-4H3/t22-/m0/s1
InChIKeyPPSYHXHRYMEFQY-QFIPXVFZSA-N
MW310.61 g/mol
LogP8.54
Rot. Bonds17

About (4S)-2,4-dimethylicosane

(4S)-2,4-dimethylicosane (PubChem CID 134952934) has the molecular formula C22H46 and a molecular weight of 310.61 g/mol. Its IUPAC name is (4S)-2,4-dimethylicosane.

Molecular Properties

Compound Name(4S)-2,4-dimethylicosane
PubChem CID134952934
Molecular FormulaC22H46
Molecular Weight310.61 g/mol
Exact Mass310.36
IUPAC Name(4S)-2,4-dimethylicosane
SMILESCCCCCCCCCCCCCCCC[C@H](C)CC(C)C
InChIInChI=1S/C22H46/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(4)20-21(2)3/h21-22H,5-20H2,1-4H3/t22-/m0/s1
InChIKeyPPSYHXHRYMEFQY-QFIPXVFZSA-N
XLogP8.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.61
LogP ≤ 58.54
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

2,4-dimethyltetradecane
CID 53423723
2,4,8-trimethyloctacosane
CID 91751081
(4S,6S,8S)-2,4,6,8-tetramethyltetracosane
CID 141213214
6,8-dimethylhexadecane
CID 91185725
2,24,26-trimethyldotetracontane
CID 91249721
(4R,6S)-4,6-dimethyldodecane
CID 162976966
2,4-dimethyloctane;ethene
CID 156719555
15,19,21-trimethylheptatriacontane
CID 20837834
5,15,17-trimethylpentatriacontane
CID 172565406
9-methyldocosane
CID 22223822
10,20-dimethyltriacontane
CID 91752048
13-methyldotriacontane
CID 6430396

Frequently Asked Questions

What is the IUPAC name of (4S)-2,4-dimethylicosane?
The IUPAC name of (4S)-2,4-dimethylicosane (CID 134952934) is (4S)-2,4-dimethylicosane.
What is the SMILES notation for (4S)-2,4-dimethylicosane?
The canonical SMILES for (4S)-2,4-dimethylicosane is CCCCCCCCCCCCCCCC[C@H](C)CC(C)C.
What is the InChIKey of (4S)-2,4-dimethylicosane?
The InChIKey is PPSYHXHRYMEFQY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H46/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(4)20-21(2)3/h21-22H,5-20H2,1-4H3/t22-/m0/s1.
What are the key properties of (4S)-2,4-dimethylicosane?
(4S)-2,4-dimethylicosane has a molecular weight of 310.61 g/mol, XLogP of 8.54, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,4-dimethylicosane is sourced from PubChem (CID 134952934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).