13-methyl-13-octylhentriacontane

C40H82 — CID 173152457

IUPAC13-methyl-13-octylhentriacontane
SMILESCCCCCCCCCCCCCCCCCCC(C)(CCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C40H82/c1-5-8-11-14-17-19-21-22-23-24-25-26-28-30-33-36-39-40(4,37-34-31-16-13-10-7-3)38-35-32-29-27-20-18-15-12-9-6-2/h5-39H2,1-4H3
InChIKeyXAOOUABTQAGBEI-UHFFFAOYSA-N
MW563.10 g/mol
LogP15.71
Rot. Bonds35

About 13-methyl-13-octylhentriacontane

13-methyl-13-octylhentriacontane (PubChem CID 173152457) has the molecular formula C40H82 and a molecular weight of 563.10 g/mol. Its IUPAC name is 13-methyl-13-octylhentriacontane.

Molecular Properties

Compound Name13-methyl-13-octylhentriacontane
PubChem CID173152457
Molecular FormulaC40H82
Molecular Weight563.10 g/mol
Exact Mass562.64
IUPAC Name13-methyl-13-octylhentriacontane
SMILESCCCCCCCCCCCCCCCCCCC(C)(CCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C40H82/c1-5-8-11-14-17-19-21-22-23-24-25-26-28-30-33-36-39-40(4,37-34-31-16-13-10-7-3)38-35-32-29-27-20-18-15-12-9-6-2/h5-39H2,1-4H3
InChIKeyXAOOUABTQAGBEI-UHFFFAOYSA-N
XLogP15.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.10
LogP ≤ 515.71
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

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3-ethyl-3-methyldecane
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3-ethyl-3-methyldodecane
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6-(3-fluoropropyl)-6-methyldodecane
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7-(3-chloropropyl)-7-methyltridecane
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6-methyl-6-pentylundecane-1,11-diol
CID 87660447
4-methyl-4-octyldodecan-1-ol
CID 87375187
5-ethyl-5-methylundecane
CID 57491570
5-ethyl-5-methylhenicosane
CID 86034991

Frequently Asked Questions

What is the IUPAC name of 13-methyl-13-octylhentriacontane?
The IUPAC name of 13-methyl-13-octylhentriacontane (CID 173152457) is 13-methyl-13-octylhentriacontane.
What is the SMILES notation for 13-methyl-13-octylhentriacontane?
The canonical SMILES for 13-methyl-13-octylhentriacontane is CCCCCCCCCCCCCCCCCCC(C)(CCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 13-methyl-13-octylhentriacontane?
The InChIKey is XAOOUABTQAGBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82/c1-5-8-11-14-17-19-21-22-23-24-25-26-28-30-33-36-39-40(4,37-34-31-16-13-10-7-3)38-35-32-29-27-20-18-15-12-9-6-2/h5-39H2,1-4H3.
What are the key properties of 13-methyl-13-octylhentriacontane?
13-methyl-13-octylhentriacontane has a molecular weight of 563.10 g/mol, XLogP of 15.71, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-13-octylhentriacontane is sourced from PubChem (CID 173152457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).