14-butyl-8-ethyl-3,12,16,17-tetramethylicosane

C30H62 — CID 123942222

IUPAC14-butyl-8-ethyl-3,12,16,17-tetramethylicosane
SMILESCCCCC(CC(C)CCCC(CC)CCCCC(C)CC)CC(C)C(C)CCC
InChIInChI=1S/C30H62/c1-9-13-20-30(24-28(8)27(7)17-10-2)23-26(6)19-16-22-29(12-4)21-15-14-18-25(5)11-3/h25-30H,9-24H2,1-8H3
InChIKeyXWQYTPKMLHCLQQ-UHFFFAOYSA-N
MW422.83 g/mol
LogP11.08
Rot. Bonds21

About 14-butyl-8-ethyl-3,12,16,17-tetramethylicosane

14-butyl-8-ethyl-3,12,16,17-tetramethylicosane (PubChem CID 123942222) has the molecular formula C30H62 and a molecular weight of 422.83 g/mol. Its IUPAC name is 14-butyl-8-ethyl-3,12,16,17-tetramethylicosane.

Molecular Properties

Compound Name14-butyl-8-ethyl-3,12,16,17-tetramethylicosane
PubChem CID123942222
Molecular FormulaC30H62
Molecular Weight422.83 g/mol
Exact Mass422.49
IUPAC Name14-butyl-8-ethyl-3,12,16,17-tetramethylicosane
SMILESCCCCC(CC(C)CCCC(CC)CCCCC(C)CC)CC(C)C(C)CCC
InChIInChI=1S/C30H62/c1-9-13-20-30(24-28(8)27(7)17-10-2)23-26(6)19-16-22-29(12-4)21-15-14-18-25(5)11-3/h25-30H,9-24H2,1-8H3
InChIKeyXWQYTPKMLHCLQQ-UHFFFAOYSA-N
XLogP11.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.83
LogP ≤ 511.08
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

5,11-diethyl-7-methylpentadecane
CID 174871265
7-ethyl-3-methylundecane
CID 57085432
9-ethyl-3-methyltridecane
CID 54105230
7-ethylpentadecane;5-ethylundecane;3-methylundecane;nonane;tridecane;undecane
CID 161368370
4-ethylheptane;3-methylheptane
CID 143099611
5-ethyl-7-methylhexadecane
CID 173452938
11-ethyl-3-methyltetradecane
CID 123200411
3-methyl-7-propylundecane
CID 123449834
13-ethyl-3,8-dimethyloctadecane
CID 123214629
6-ethyl-4-methyldecane
CID 22224210
calcium;hydride;3-methylheptane
CID 174879723
11-ethyl-9-methylhenicosane
CID 154589575

Frequently Asked Questions

What is the IUPAC name of 14-butyl-8-ethyl-3,12,16,17-tetramethylicosane?
The IUPAC name of 14-butyl-8-ethyl-3,12,16,17-tetramethylicosane (CID 123942222) is 14-butyl-8-ethyl-3,12,16,17-tetramethylicosane.
What is the SMILES notation for 14-butyl-8-ethyl-3,12,16,17-tetramethylicosane?
The canonical SMILES for 14-butyl-8-ethyl-3,12,16,17-tetramethylicosane is CCCCC(CC(C)CCCC(CC)CCCCC(C)CC)CC(C)C(C)CCC.
What is the InChIKey of 14-butyl-8-ethyl-3,12,16,17-tetramethylicosane?
The InChIKey is XWQYTPKMLHCLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62/c1-9-13-20-30(24-28(8)27(7)17-10-2)23-26(6)19-16-22-29(12-4)21-15-14-18-25(5)11-3/h25-30H,9-24H2,1-8H3.
What are the key properties of 14-butyl-8-ethyl-3,12,16,17-tetramethylicosane?
14-butyl-8-ethyl-3,12,16,17-tetramethylicosane has a molecular weight of 422.83 g/mol, XLogP of 11.08, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 14-butyl-8-ethyl-3,12,16,17-tetramethylicosane is sourced from PubChem (CID 123942222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).