12-ethylhentriacontane

C33H68 — CID 91805956

IUPAC12-ethylhentriacontane
SMILESCCCCCCCCCCCCCCCCCCCC(CC)CCCCCCCCCCC
InChIInChI=1S/C33H68/c1-4-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-33(6-3)31-29-27-25-23-14-12-10-8-5-2/h33H,4-32H2,1-3H3
InChIKeyYGMJMVRJXIQELA-UHFFFAOYSA-N
MW464.91 g/mol
LogP12.98
Rot. Bonds29

About 12-ethylhentriacontane

12-ethylhentriacontane (PubChem CID 91805956) has the molecular formula C33H68 and a molecular weight of 464.91 g/mol. Its IUPAC name is 12-ethylhentriacontane.

Molecular Properties

Compound Name12-ethylhentriacontane
PubChem CID91805956
Molecular FormulaC33H68
Molecular Weight464.91 g/mol
Exact Mass464.53
IUPAC Name12-ethylhentriacontane
SMILESCCCCCCCCCCCCCCCCCCCC(CC)CCCCCCCCCCC
InChIInChI=1S/C33H68/c1-4-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-33(6-3)31-29-27-25-23-14-12-10-8-5-2/h33H,4-32H2,1-3H3
InChIKeyYGMJMVRJXIQELA-UHFFFAOYSA-N
XLogP12.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds29
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.91
LogP ≤ 512.98
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

15-ethyltetratriacontane
CID 23358557
7-ethyltetracosane
CID 22223872
7-ethyltetradecane
CID 529902
7-ethyltridecane;methane
CID 158982306
4-ethylhexadecane
CID 528433
4-ethylnonadecane
CID 22223766
3-ethylpentacosane
CID 22224239
3-ethylicosane
CID 528487
ethane;3-ethylundecane
CID 144815521
3,6-diethylundecane
CID 22051817
8-(3-ethylhexyl)hexadecane
CID 123944120
3-ethyloctane;propane
CID 143682929

Frequently Asked Questions

What is the IUPAC name of 12-ethylhentriacontane?
The IUPAC name of 12-ethylhentriacontane (CID 91805956) is 12-ethylhentriacontane.
What is the SMILES notation for 12-ethylhentriacontane?
The canonical SMILES for 12-ethylhentriacontane is CCCCCCCCCCCCCCCCCCCC(CC)CCCCCCCCCCC.
What is the InChIKey of 12-ethylhentriacontane?
The InChIKey is YGMJMVRJXIQELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68/c1-4-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-33(6-3)31-29-27-25-23-14-12-10-8-5-2/h33H,4-32H2,1-3H3.
What are the key properties of 12-ethylhentriacontane?
12-ethylhentriacontane has a molecular weight of 464.91 g/mol, XLogP of 12.98, 29 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethylhentriacontane is sourced from PubChem (CID 91805956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).