13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane

C64H130 — CID 141153698

IUPAC13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)(CCCCCCCCCCC)C(CCCCCCCC)(CCCCCCCCC)C(C)CCCCCCCCCC
InChIInChI=1S/C64H130/c1-8-14-20-26-32-36-38-43-47-53-59-63(57-51-45-41-35-29-23-17-11-4,58-52-46-42-37-33-27-21-15-9-2)64(60-54-48-31-25-19-13-6,61-55-49-40-30-24-18-12-5)62(7)56-50-44-39-34-28-22-16-10-3/h62H,8-61H2,1-7H3
InChIKeyFUGSASBPNDSLCA-UHFFFAOYSA-N
MW899.74 g/mol
LogP24.78
Rot. Bonds56

About 13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane

13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane (PubChem CID 141153698) has the molecular formula C64H130 and a molecular weight of 899.74 g/mol. Its IUPAC name is 13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane.

Molecular Properties

Compound Name13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane
PubChem CID141153698
Molecular FormulaC64H130
Molecular Weight899.74 g/mol
Exact Mass899.02
IUPAC Name13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)(CCCCCCCCCCC)C(CCCCCCCC)(CCCCCCCCC)C(C)CCCCCCCCCC
InChIInChI=1S/C64H130/c1-8-14-20-26-32-36-38-43-47-53-59-63(57-51-45-41-35-29-23-17-11-4,58-52-46-42-37-33-27-21-15-9-2)64(60-54-48-31-25-19-13-6,61-55-49-40-30-24-18-12-5)62(7)56-50-44-39-34-28-22-16-10-3/h62H,8-61H2,1-7H3
InChIKeyFUGSASBPNDSLCA-UHFFFAOYSA-N
XLogP24.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds56
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.74
LogP ≤ 524.78
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

9-butyl-8-ethyl-10-heptyl-10-hexyl-7-methyl-11-nonyl-11-octyl-9-pentyl-8-propylhenicosane
CID 141081090
dibutyl-decyl-(11,12,12-tris-decyl-13-methyltricosan-11-yl)phosphanium
CID 86611036
9-butyl-10-methyloctadecan-9-ol
CID 173066845
(8-methyl-7-phosphanyltetradecan-7-yl)phosphane
CID 174915942
12-chloro-13-methyl-12-undecyltetracosane
CID 88839941
13-chloro-13-dodecyl-14-methylhexacosane
CID 88839869
13-decyl-14-dodecyl-12-heptyl-11-hexyl-13-nonyl-12-octyl-14-undecylheptacosane
CID 141113065
(10-methyl-9-octyloctadecan-9-yl)phosphane;hydrobromide
CID 173157963
azane;7-chloro-7-hexyl-8-methyltetradecane
CID 88840314
11,12-dimethylheptacosan-11-amine
CID 174255229
15-decyl-16-dodecyl-14-heptyl-18-hexadecyl-13-hexyl-15-nonyl-14-octyl-18-pentadecyl-17-tetradecyl-17-tridecyl-16-undecylpentatriacontane
CID 91221048
2,2,3-trimethylundecane
CID 21285055

Frequently Asked Questions

What is the IUPAC name of 13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane?
The IUPAC name of 13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane (CID 141153698) is 13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane.
What is the SMILES notation for 13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane?
The canonical SMILES for 13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane is CCCCCCCCCCCCC(CCCCCCCCCC)(CCCCCCCCCCC)C(CCCCCCCC)(CCCCCCCCC)C(C)CCCCCCCCCC.
What is the InChIKey of 13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane?
The InChIKey is FUGSASBPNDSLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H130/c1-8-14-20-26-32-36-38-43-47-53-59-63(57-51-45-41-35-29-23-17-11-4,58-52-46-42-37-33-27-21-15-9-2)64(60-54-48-31-25-19-13-6,61-55-49-40-30-24-18-12-5)62(7)56-50-44-39-34-28-22-16-10-3/h62H,8-61H2,1-7H3.
What are the key properties of 13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane?
13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane has a molecular weight of 899.74 g/mol, XLogP of 24.78, 56 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-decyl-11-methyl-12-nonyl-12-octyl-13-undecylpentacosane is sourced from PubChem (CID 141153698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).