3-tert-butyl-4-ethyl-2,2-dimethylhexane

C14H30 — CID 57493156

IUPAC3-tert-butyl-4-ethyl-2,2-dimethylhexane
SMILESCCC(CC)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H30/c1-9-11(10-2)12(13(3,4)5)14(6,7)8/h11-12H,9-10H2,1-8H3
InChIKeyFQNXFIXRDLGBEQ-UHFFFAOYSA-N
MW198.39 g/mol
LogP5.13
Rot. Bonds3

About 3-tert-butyl-4-ethyl-2,2-dimethylhexane

3-tert-butyl-4-ethyl-2,2-dimethylhexane (PubChem CID 57493156) has the molecular formula C14H30 and a molecular weight of 198.39 g/mol. Its IUPAC name is 3-tert-butyl-4-ethyl-2,2-dimethylhexane.

Molecular Properties

Compound Name3-tert-butyl-4-ethyl-2,2-dimethylhexane
PubChem CID57493156
Molecular FormulaC14H30
Molecular Weight198.39 g/mol
Exact Mass198.23
IUPAC Name3-tert-butyl-4-ethyl-2,2-dimethylhexane
SMILESCCC(CC)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H30/c1-9-11(10-2)12(13(3,4)5)14(6,7)8/h11-12H,9-10H2,1-8H3
InChIKeyFQNXFIXRDLGBEQ-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500198.39
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-tert-butyl-4-ethyl-2,2-dimethylhexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-ethyl-2,2,3-trimethyl-5-pentan-3-yloctane
CID 158668503
3,4-diethylhexane;ethane
CID 178112158
CID 175352105
CID 175352105
2-chloro-5-ethyl-2,3,6-trimethylheptane
CID 156508677
2-tert-butyl-4-ethylhexane-1,3-diol
CID 88823299
(3R)-3-(fluoromethyl)-2-methylpentane
CID 88580229
3-ethylpentane;2,2,3-trimethylbutane
CID 159696459
5-ethyl-2,3,4-trimethylheptane
CID 53428868
3-chloro-2,2-dimethylpentane
CID 13351497
(4R)-3-ethyl-4-methylhexane
CID 59954491
3-ethoxy-5-ethyl-2,2-dimethylheptan-4-amine
CID 116725378
tert-butylbenzene;3-ethyl-2-methylpentane
CID 177346689

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-ethyl-2,2-dimethylhexane?
The IUPAC name of 3-tert-butyl-4-ethyl-2,2-dimethylhexane (CID 57493156) is 3-tert-butyl-4-ethyl-2,2-dimethylhexane.
What is the SMILES notation for 3-tert-butyl-4-ethyl-2,2-dimethylhexane?
The canonical SMILES for 3-tert-butyl-4-ethyl-2,2-dimethylhexane is CCC(CC)C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-ethyl-2,2-dimethylhexane?
The InChIKey is FQNXFIXRDLGBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30/c1-9-11(10-2)12(13(3,4)5)14(6,7)8/h11-12H,9-10H2,1-8H3.
What are the key properties of 3-tert-butyl-4-ethyl-2,2-dimethylhexane?
3-tert-butyl-4-ethyl-2,2-dimethylhexane has a molecular weight of 198.39 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-ethyl-2,2-dimethylhexane is sourced from PubChem (CID 57493156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).