29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane

C64H130 — CID 91395419

IUPAC29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane
SMILESCCCCCCCCCCCC(CCCC)CCCCCCCCCCCCCCCCCC(CCCCCCCC)(C(CC)CCCCCCC)C(CC)CCCCCCCCC
InChIInChI=1S/C64H130/c1-8-15-20-24-27-35-39-43-48-55-61(54-19-12-5)56-49-44-40-36-33-31-29-28-30-32-34-37-41-47-53-60-64(59-52-46-26-22-17-10-3,62(13-6)57-50-42-23-18-11-4)63(14-7)58-51-45-38-25-21-16-9-2/h61-63H,8-60H2,1-7H3
InChIKeyMXFJMUOCOGNKOL-UHFFFAOYSA-N
MW899.74 g/mol
LogP24.64
Rot. Bonds56

About 29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane

29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane (PubChem CID 91395419) has the molecular formula C64H130 and a molecular weight of 899.74 g/mol. Its IUPAC name is 29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane.

Molecular Properties

Compound Name29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane
PubChem CID91395419
Molecular FormulaC64H130
Molecular Weight899.74 g/mol
Exact Mass899.02
IUPAC Name29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane
SMILESCCCCCCCCCCCC(CCCC)CCCCCCCCCCCCCCCCCC(CCCCCCCC)(C(CC)CCCCCCC)C(CC)CCCCCCCCC
InChIInChI=1S/C64H130/c1-8-15-20-24-27-35-39-43-48-55-61(54-19-12-5)56-49-44-40-36-33-31-29-28-30-32-34-37-41-47-53-60-64(59-52-46-26-22-17-10-3,62(13-6)57-50-42-23-18-11-4)63(14-7)58-51-45-38-25-21-16-9-2/h61-63H,8-60H2,1-7H3
InChIKeyMXFJMUOCOGNKOL-UHFFFAOYSA-N
XLogP24.64
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 ≤ 524.64
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-ethyl-7,7,8-tripentyltridecane
CID 173380520
13-butyldotriacontane
CID 91613083
14-butylheptatriacontane
CID 91361474
16-butylhentriacontane
CID 91509035
6-butylhenicosane
CID 91802566
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
11-pentylheptacosane
CID 91575569
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504

Frequently Asked Questions

What is the IUPAC name of 29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane?
The IUPAC name of 29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane (CID 91395419) is 29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane.
What is the SMILES notation for 29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane?
The canonical SMILES for 29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane is CCCCCCCCCCCC(CCCC)CCCCCCCCCCCCCCCCCC(CCCCCCCC)(C(CC)CCCCCCC)C(CC)CCCCCCCCC.
What is the InChIKey of 29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane?
The InChIKey is MXFJMUOCOGNKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H130/c1-8-15-20-24-27-35-39-43-48-55-61(54-19-12-5)56-49-44-40-36-33-31-29-28-30-32-34-37-41-47-53-60-64(59-52-46-26-22-17-10-3,62(13-6)57-50-42-23-18-11-4)63(14-7)58-51-45-38-25-21-16-9-2/h61-63H,8-60H2,1-7H3.
What are the key properties of 29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane?
29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane has a molecular weight of 899.74 g/mol, XLogP of 24.64, 56 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 29-butyl-11-decan-3-yl-10-ethyl-11-octyltetracontane is sourced from PubChem (CID 91395419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).