15-methylhentetracontane

C42H86 — CID 56936162

IUPAC15-methylhentetracontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCC
InChIInChI=1S/C42H86/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-42(3)40-38-36-34-32-30-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3
InChIKeyZSPSASVLIIVKBU-UHFFFAOYSA-N
MW591.15 g/mol
LogP16.49
Rot. Bonds38

About 15-methylhentetracontane

15-methylhentetracontane (PubChem CID 56936162) has the molecular formula C42H86 and a molecular weight of 591.15 g/mol. Its IUPAC name is 15-methylhentetracontane.

Molecular Properties

Compound Name15-methylhentetracontane
PubChem CID56936162
Molecular FormulaC42H86
Molecular Weight591.15 g/mol
Exact Mass590.67
IUPAC Name15-methylhentetracontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCC
InChIInChI=1S/C42H86/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-42(3)40-38-36-34-32-30-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3
InChIKeyZSPSASVLIIVKBU-UHFFFAOYSA-N
XLogP16.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds38
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.15
LogP ≤ 516.49
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 15-methylhentetracontane?
The IUPAC name of 15-methylhentetracontane (CID 56936162) is 15-methylhentetracontane.
What is the SMILES notation for 15-methylhentetracontane?
The canonical SMILES for 15-methylhentetracontane is CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCC.
What is the InChIKey of 15-methylhentetracontane?
The InChIKey is ZSPSASVLIIVKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-42(3)40-38-36-34-32-30-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3.
What are the key properties of 15-methylhentetracontane?
15-methylhentetracontane has a molecular weight of 591.15 g/mol, XLogP of 16.49, 38 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methylhentetracontane is sourced from PubChem (CID 56936162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).