hexane;2,2,4-trimethyloctane

C17H38 — CID 174278610

IUPAChexane;2,2,4-trimethyloctane
SMILESCCCCC(C)CC(C)(C)C.CCCCCC
InChIInChI=1S/C11H24.C6H14/c1-6-7-8-10(2)9-11(3,4)5;1-3-5-6-4-2/h10H,6-9H2,1-5H3;3-6H2,1-2H3
InChIKeyVPIYHEBMEPPBEU-UHFFFAOYSA-N
MW242.49 g/mol
LogP6.84
Rot. Bonds7

About hexane;2,2,4-trimethyloctane

hexane;2,2,4-trimethyloctane (PubChem CID 174278610) has the molecular formula C17H38 and a molecular weight of 242.49 g/mol. Its IUPAC name is hexane;2,2,4-trimethyloctane.

Molecular Properties

Compound Namehexane;2,2,4-trimethyloctane
PubChem CID174278610
Molecular FormulaC17H38
Molecular Weight242.49 g/mol
Exact Mass242.30
IUPAC Namehexane;2,2,4-trimethyloctane
SMILESCCCCC(C)CC(C)(C)C.CCCCCC
InChIInChI=1S/C11H24.C6H14/c1-6-7-8-10(2)9-11(3,4)5;1-3-5-6-4-2/h10H,6-9H2,1-5H3;3-6H2,1-2H3
InChIKeyVPIYHEBMEPPBEU-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.49
LogP ≤ 56.84
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

2,2,4-trimethyltetradecane
CID 19913540
2,2,4-trimethylundecane
CID 57127021
2,2,4,8,10,10-hexamethylundecane
CID 54023173
ethylperoxyethane;3-methylheptane;2,2,4-trimethylhexane
CID 160854637
3,3,5-trimethylnonane
CID 53424862
1-hexylsulfanyl-3,5,5-trimethylhexane
CID 19076993
1-(3,5,5-trimethylhexoxy)undecane
CID 86724837
(4R)-2,2,4,8-tetramethylnonane
CID 140612986
2,2,4,4,6,8,8-heptamethylnonane;hexadecane
CID 162121886
2,2,4-trimethyl-7-(2,2,4-trimethylhexadecan-7-ylperoxy)hexadecane
CID 151128370
4-ethyl-2,2-dimethyloctane;2,2,4-trimethylhexane
CID 159606053
2,2,4,5-tetramethylnonane
CID 57490937

Frequently Asked Questions

What is the IUPAC name of hexane;2,2,4-trimethyloctane?
The IUPAC name of hexane;2,2,4-trimethyloctane (CID 174278610) is hexane;2,2,4-trimethyloctane.
What is the SMILES notation for hexane;2,2,4-trimethyloctane?
The canonical SMILES for hexane;2,2,4-trimethyloctane is CCCCC(C)CC(C)(C)C.CCCCCC.
What is the InChIKey of hexane;2,2,4-trimethyloctane?
The InChIKey is VPIYHEBMEPPBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24.C6H14/c1-6-7-8-10(2)9-11(3,4)5;1-3-5-6-4-2/h10H,6-9H2,1-5H3;3-6H2,1-2H3.
What are the key properties of hexane;2,2,4-trimethyloctane?
hexane;2,2,4-trimethyloctane has a molecular weight of 242.49 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;2,2,4-trimethyloctane is sourced from PubChem (CID 174278610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).