4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane

C21H46 — CID 159606053

IUPAC4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane
SMILESCCC(C)CC(C)(C)C.CCCCC(CC)CC(C)(C)C
InChIInChI=1S/C12H26.C9H20/c1-6-8-9-11(7-2)10-12(3,4)5;1-6-8(2)7-9(3,4)5/h11H,6-10H2,1-5H3;8H,6-7H2,1-5H3
InChIKeyMMCBPHOOHDRNSS-UHFFFAOYSA-N
MW298.60 g/mol
LogP8.11
Rot. Bonds7

About 4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane

4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane (PubChem CID 159606053) has the molecular formula C21H46 and a molecular weight of 298.60 g/mol. Its IUPAC name is 4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane.

Molecular Properties

Compound Name4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane
PubChem CID159606053
Molecular FormulaC21H46
Molecular Weight298.60 g/mol
Exact Mass298.36
IUPAC Name4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane
SMILESCCC(C)CC(C)(C)C.CCCCC(CC)CC(C)(C)C
InChIInChI=1S/C12H26.C9H20/c1-6-8-9-11(7-2)10-12(3,4)5;1-6-8(2)7-9(3,4)5/h11H,6-10H2,1-5H3;8H,6-7H2,1-5H3
InChIKeyMMCBPHOOHDRNSS-UHFFFAOYSA-N
XLogP8.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.60
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-ethyl-2,2-dimethylundecane
CID 57148290
ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane
CID 160854637
8-ethyl-2,2,4-trimethyldodecan-6-ol
CID 19788763
hexane;2,2,4-trimethyloctane
CID 174278610
methane;2,2,4-trimethylhexane
CID 159659116
azane;2,2,4-trimethylhexane
CID 87634842
4-ethyl-2,2,9,9-tetramethyldecane
CID 157105314
7-ethyl-3-methylundecane
CID 57085432
N-(2-ethylhexyl)-N-(3,5,5-trimethylhexyl)decan-1-amine
CID 150267312
2-bromo-6-ethyl-4,4-dimethyldecane
CID 64717913
9-ethyl-3-methyltridecane
CID 54105230
2,2,4-trimethyltetradecane
CID 19913540

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane?
The IUPAC name of 4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane (CID 159606053) is 4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane.
What is the SMILES notation for 4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane?
The canonical SMILES for 4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane is CCC(C)CC(C)(C)C.CCCCC(CC)CC(C)(C)C.
What is the InChIKey of 4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane?
The InChIKey is MMCBPHOOHDRNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26.C9H20/c1-6-8-9-11(7-2)10-12(3,4)5;1-6-8(2)7-9(3,4)5/h11H,6-10H2,1-5H3;8H,6-7H2,1-5H3.
What are the key properties of 4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane?
4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane has a molecular weight of 298.60 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane is sourced from PubChem (CID 159606053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).