2,2,5-trimethyl-3-(3-methylhexoxy)heptane

C17H36O — CID 91278849

IUPAC2,2,5-trimethyl-3-(3-methylhexoxy)heptane
SMILESCCCC(C)CCOC(CC(C)CC)C(C)(C)C
InChIInChI=1S/C17H36O/c1-8-10-15(4)11-12-18-16(17(5,6)7)13-14(3)9-2/h14-16H,8-13H2,1-7H3
InChIKeyNACBTZZHRTXASJ-UHFFFAOYSA-N
MW256.47 g/mol
LogP5.68
Rot. Bonds9

About 2,2,5-trimethyl-3-(3-methylhexoxy)heptane

2,2,5-trimethyl-3-(3-methylhexoxy)heptane (PubChem CID 91278849) has the molecular formula C17H36O and a molecular weight of 256.47 g/mol. Its IUPAC name is 2,2,5-trimethyl-3-(3-methylhexoxy)heptane.

Molecular Properties

Compound Name2,2,5-trimethyl-3-(3-methylhexoxy)heptane
PubChem CID91278849
Molecular FormulaC17H36O
Molecular Weight256.47 g/mol
Exact Mass256.28
IUPAC Name2,2,5-trimethyl-3-(3-methylhexoxy)heptane
SMILESCCCC(C)CCOC(CC(C)CC)C(C)(C)C
InChIInChI=1S/C17H36O/c1-8-10-15(4)11-12-18-16(17(5,6)7)13-14(3)9-2/h14-16H,8-13H2,1-7H3
InChIKeyNACBTZZHRTXASJ-UHFFFAOYSA-N
XLogP5.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.47
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,5,7,9,11,13,15-heptamethyloctadecane
CID 20645188
3,5,7,9-tetramethyldodecane
CID 91047062
(3R,6R)-3,6-dimethylnonane
CID 170848352
4-methylheptane
CID 91413347
4-methylheptane
CID 11512
3-chloro-2,2,6-trimethylnonane
CID 63460923
2-[2-(2,2,5-trimethylheptan-3-yloxy)propoxy]propan-1-ol
CID 142712323
3-tert-butyl-2,2-dimethylhexane
CID 53428784
2-[(3R)-2,2-dimethylhexan-3-yl]oxy-N,N-dimethylethanamine
CID 166870396
2,2-dimethyl-3-pentoxypentane
CID 23119504
4-methylheptane;propane
CID 142171269
3,6-dimethylnonane;ethane;3-methylpentane
CID 143978343

Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-3-(3-methylhexoxy)heptane?
The IUPAC name of 2,2,5-trimethyl-3-(3-methylhexoxy)heptane (CID 91278849) is 2,2,5-trimethyl-3-(3-methylhexoxy)heptane.
What is the SMILES notation for 2,2,5-trimethyl-3-(3-methylhexoxy)heptane?
The canonical SMILES for 2,2,5-trimethyl-3-(3-methylhexoxy)heptane is CCCC(C)CCOC(CC(C)CC)C(C)(C)C.
What is the InChIKey of 2,2,5-trimethyl-3-(3-methylhexoxy)heptane?
The InChIKey is NACBTZZHRTXASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O/c1-8-10-15(4)11-12-18-16(17(5,6)7)13-14(3)9-2/h14-16H,8-13H2,1-7H3.
What are the key properties of 2,2,5-trimethyl-3-(3-methylhexoxy)heptane?
2,2,5-trimethyl-3-(3-methylhexoxy)heptane has a molecular weight of 256.47 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-3-(3-methylhexoxy)heptane is sourced from PubChem (CID 91278849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).