pentacontane;2,2,4-trimethylpentane

C58H120 — CID 174882537

IUPACpentacontane;2,2,4-trimethylpentane
SMILESCC(C)CC(C)(C)C.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H102.C8H18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7(2)6-8(3,4)5/h3-50H2,1-2H3;7H,6H2,1-5H3
InChIKeyBUNKLFUHJZBWCM-UHFFFAOYSA-N
MW817.60 g/mol
LogP22.83
Rot. Bonds48

About pentacontane;2,2,4-trimethylpentane

pentacontane;2,2,4-trimethylpentane (PubChem CID 174882537) has the molecular formula C58H120 and a molecular weight of 817.60 g/mol. Its IUPAC name is pentacontane;2,2,4-trimethylpentane.

Molecular Properties

Compound Namepentacontane;2,2,4-trimethylpentane
PubChem CID174882537
Molecular FormulaC58H120
Molecular Weight817.60 g/mol
Exact Mass816.94
IUPAC Namepentacontane;2,2,4-trimethylpentane
SMILESCC(C)CC(C)(C)C.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H102.C8H18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7(2)6-8(3,4)5/h3-50H2,1-2H3;7H,6H2,1-5H3
InChIKeyBUNKLFUHJZBWCM-UHFFFAOYSA-N
XLogP22.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.60
LogP ≤ 522.83
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

2,2,4-trimethyltetradecane
CID 19913540
2,2,4-trimethylundecane
CID 57127021
2,2,4,4,6,8,8-heptamethylnonane;hexadecane
CID 162121886
hexane;2,2,4-trimethyloctane
CID 174278610
4-ethyl-2,4-dimethylundecane
CID 22481197
4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane
CID 87666384
2,2-dimethylpropane;heptane
CID 144531055
4,4-dibromo-2-methyltridecane
CID 150687022
4-ethyl-2,2-dimethylundecane
CID 57148290
4,4-diiodo-2-methyltridecane
CID 150045572
2,2-dimethylundecan-4-ol
CID 59659891
2,4-dimethylnonan-4-ol
CID 3018500

Frequently Asked Questions

What is the IUPAC name of pentacontane;2,2,4-trimethylpentane?
The IUPAC name of pentacontane;2,2,4-trimethylpentane (CID 174882537) is pentacontane;2,2,4-trimethylpentane.
What is the SMILES notation for pentacontane;2,2,4-trimethylpentane?
The canonical SMILES for pentacontane;2,2,4-trimethylpentane is CC(C)CC(C)(C)C.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of pentacontane;2,2,4-trimethylpentane?
The InChIKey is BUNKLFUHJZBWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H102.C8H18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7(2)6-8(3,4)5/h3-50H2,1-2H3;7H,6H2,1-5H3.
What are the key properties of pentacontane;2,2,4-trimethylpentane?
pentacontane;2,2,4-trimethylpentane has a molecular weight of 817.60 g/mol, XLogP of 22.83, 48 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentacontane;2,2,4-trimethylpentane is sourced from PubChem (CID 174882537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).