5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane

C21H44 — CID 123414725

IUPAC5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane
SMILESCCCCCCCC(C(C)C)C(C)(CC)C(C)C(C)CC
InChIInChI=1S/C21H44/c1-9-12-13-14-15-16-20(17(4)5)21(8,11-3)19(7)18(6)10-2/h17-20H,9-16H2,1-8H3
InChIKeyYMXKVZIBJOCWQU-UHFFFAOYSA-N
MW296.58 g/mol
LogP7.72
Rot. Bonds12

About 5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane

5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane (PubChem CID 123414725) has the molecular formula C21H44 and a molecular weight of 296.58 g/mol. Its IUPAC name is 5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane.

Molecular Properties

Compound Name5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane
PubChem CID123414725
Molecular FormulaC21H44
Molecular Weight296.58 g/mol
Exact Mass296.34
IUPAC Name5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane
SMILESCCCCCCCC(C(C)C)C(C)(CC)C(C)C(C)CC
InChIInChI=1S/C21H44/c1-9-12-13-14-15-16-20(17(4)5)21(8,11-3)19(7)18(6)10-2/h17-20H,9-16H2,1-8H3
InChIKeyYMXKVZIBJOCWQU-UHFFFAOYSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.58
LogP ≤ 57.72
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-5,6,8-trimethyl-4-propan-2-yl-7-propyltetradecane
CID 123961694
7-(3-ethyl-3,4,5-trimethylhexan-2-yl)-8-methylhexadecane
CID 123557975
3-(1-chloroethyl)-2,2-dimethyltetradecane
CID 57214058
3,3,4,5-tetramethyldodecane
CID 175562493
2,2,3-trimethylundecane
CID 21285055
3,4-dimethyldecane;ethane
CID 170980289
3,5-dimethyl-4-propan-2-ylundecane
CID 123891253
6-tert-butyl-7-(3-methylpentyl)tridecane
CID 173260029
2,3-dimethylnonacosane
CID 71331945
8,9-dimethylhexacosane
CID 160651612
11,12-dimethyltricosane
CID 173430605
16,17-dimethyltritriacontane
CID 91506561

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane?
The IUPAC name of 5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane (CID 123414725) is 5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane.
What is the SMILES notation for 5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane?
The canonical SMILES for 5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane is CCCCCCCC(C(C)C)C(C)(CC)C(C)C(C)CC.
What is the InChIKey of 5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane?
The InChIKey is YMXKVZIBJOCWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44/c1-9-12-13-14-15-16-20(17(4)5)21(8,11-3)19(7)18(6)10-2/h17-20H,9-16H2,1-8H3.
What are the key properties of 5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane?
5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane has a molecular weight of 296.58 g/mol, XLogP of 7.72, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,4,5-trimethyl-6-propan-2-yltridecane is sourced from PubChem (CID 123414725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).