ethane;4-ethyl-2,9,12-trimethyltridecane

C22H50 — CID 143342118

IUPACethane;4-ethyl-2,9,12-trimethyltridecane
SMILESCC.CC.CCC(CCCCC(C)CCC(C)C)CC(C)C
InChIInChI=1S/C18H38.2C2H6/c1-7-18(14-16(4)5)11-9-8-10-17(6)13-12-15(2)3;2*1-2/h15-18H,7-14H2,1-6H3;2*1-2H3
InChIKeySQNNKLWOHLNNBK-UHFFFAOYSA-N
MW314.64 g/mol
LogP8.74
Rot. Bonds11

About ethane;4-ethyl-2,9,12-trimethyltridecane

ethane;4-ethyl-2,9,12-trimethyltridecane (PubChem CID 143342118) has the molecular formula C22H50 and a molecular weight of 314.64 g/mol. Its IUPAC name is ethane;4-ethyl-2,9,12-trimethyltridecane.

Molecular Properties

Compound Nameethane;4-ethyl-2,9,12-trimethyltridecane
PubChem CID143342118
Molecular FormulaC22H50
Molecular Weight314.64 g/mol
Exact Mass314.39
IUPAC Nameethane;4-ethyl-2,9,12-trimethyltridecane
SMILESCC.CC.CCC(CCCCC(C)CCC(C)C)CC(C)C
InChIInChI=1S/C18H38.2C2H6/c1-7-18(14-16(4)5)11-9-8-10-17(6)13-12-15(2)3;2*1-2/h15-18H,7-14H2,1-6H3;2*1-2H3
InChIKeySQNNKLWOHLNNBK-UHFFFAOYSA-N
XLogP8.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.64
LogP ≤ 58.74
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

4-ethyl-2,7-dimethyloctane
CID 53423923
6-ethyl-2,8-dimethylicosane;2,6,9-trimethylhenicosane
CID 160563987
5,9-diethyl-7-(2-methylpropyl)tridecane
CID 173141748
4-ethyl-2-methyldecane
CID 19893744
10-ethyl-2,6,12-trimethyloctacosane
CID 123697620
11-ethyl-2,6,9-trimethyltridecane
CID 123326718
11-ethyl-2,5,7-trimethyltetradecane
CID 123549571
2,8-dimethyl-5-(2-methylbutyl)tridecane
CID 57219867
14-ethyl-2,6,7,10-tetramethylhexadecane
CID 159635838
3-ethyl-6,11-dimethyltridecane
CID 123237146
18-ethyl-15-methyltetratriacontane
CID 123619510
13-ethyl-16-methyltriacontane
CID 123421227

Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-2,9,12-trimethyltridecane?
The IUPAC name of ethane;4-ethyl-2,9,12-trimethyltridecane (CID 143342118) is ethane;4-ethyl-2,9,12-trimethyltridecane.
What is the SMILES notation for ethane;4-ethyl-2,9,12-trimethyltridecane?
The canonical SMILES for ethane;4-ethyl-2,9,12-trimethyltridecane is CC.CC.CCC(CCCCC(C)CCC(C)C)CC(C)C.
What is the InChIKey of ethane;4-ethyl-2,9,12-trimethyltridecane?
The InChIKey is SQNNKLWOHLNNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38.2C2H6/c1-7-18(14-16(4)5)11-9-8-10-17(6)13-12-15(2)3;2*1-2/h15-18H,7-14H2,1-6H3;2*1-2H3.
What are the key properties of ethane;4-ethyl-2,9,12-trimethyltridecane?
ethane;4-ethyl-2,9,12-trimethyltridecane has a molecular weight of 314.64 g/mol, XLogP of 8.74, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-2,9,12-trimethyltridecane is sourced from PubChem (CID 143342118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).