4-[6-(3,3-dimethylbutoxy)-4-methylhexan-3-yl]oxane

C18H36O2 — CID 146410163

IUPAC4-[6-(3,3-dimethylbutoxy)-4-methylhexan-3-yl]oxane
SMILESCCC(C(C)CCOCCC(C)(C)C)C1CCOCC1
InChIInChI=1S/C18H36O2/c1-6-17(16-8-12-19-13-9-16)15(2)7-11-20-14-10-18(3,4)5/h15-17H,6-14H2,1-5H3
InChIKeyASNPFCCHTXHHAF-UHFFFAOYSA-N
MW284.48 g/mol
LogP4.92
Rot. Bonds8

About 4-[6-(3,3-dimethylbutoxy)-4-methylhexan-3-yl]oxane

4-[6-(3,3-dimethylbutoxy)-4-methylhexan-3-yl]oxane (PubChem CID 146410163) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 4-[6-(3,3-dimethylbutoxy)-4-methylhexan-3-yl]oxane.

Molecular Properties

Compound Name4-[6-(3,3-dimethylbutoxy)-4-methylhexan-3-yl]oxane
PubChem CID146410163
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name4-[6-(3,3-dimethylbutoxy)-4-methylhexan-3-yl]oxane
SMILESCCC(C(C)CCOCCC(C)(C)C)C1CCOCC1
InChIInChI=1S/C18H36O2/c1-6-17(16-8-12-19-13-9-16)15(2)7-11-20-14-10-18(3,4)5/h15-17H,6-14H2,1-5H3
InChIKeyASNPFCCHTXHHAF-UHFFFAOYSA-N
XLogP4.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,3-dimethylbutoxy)-4-methylhexan-3-yl]oxane?
The IUPAC name of 4-[6-(3,3-dimethylbutoxy)-4-methylhexan-3-yl]oxane (CID 146410163) is 4-[6-(3,3-dimethylbutoxy)-4-methylhexan-3-yl]oxane.
What is the SMILES notation for 4-[6-(3,3-dimethylbutoxy)-4-methylhexan-3-yl]oxane?
The canonical SMILES for 4-[6-(3,3-dimethylbutoxy)-4-methylhexan-3-yl]oxane is CCC(C(C)CCOCCC(C)(C)C)C1CCOCC1.
What is the InChIKey of 4-[6-(3,3-dimethylbutoxy)-4-methylhexan-3-yl]oxane?
The InChIKey is ASNPFCCHTXHHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-6-17(16-8-12-19-13-9-16)15(2)7-11-20-14-10-18(3,4)5/h15-17H,6-14H2,1-5H3.
What are the key properties of 4-[6-(3,3-dimethylbutoxy)-4-methylhexan-3-yl]oxane?
4-[6-(3,3-dimethylbutoxy)-4-methylhexan-3-yl]oxane has a molecular weight of 284.48 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,3-dimethylbutoxy)-4-methylhexan-3-yl]oxane is sourced from PubChem (CID 146410163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).