3,5,5-trimethyl-1-(3,5,5-trimethylhexoxy)hexane

C18H38O — CID 57048725

IUPAC3,5,5-trimethyl-1-(3,5,5-trimethylhexoxy)hexane
SMILESCC(CCOCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C18H38O/c1-15(13-17(3,4)5)9-11-19-12-10-16(2)14-18(6,7)8/h15-16H,9-14H2,1-8H3
InChIKeyQMXSDNCTBYAHCX-UHFFFAOYSA-N
MW270.50 g/mol
LogP5.93
Rot. Bonds8

About 3,5,5-trimethyl-1-(3,5,5-trimethylhexoxy)hexane

3,5,5-trimethyl-1-(3,5,5-trimethylhexoxy)hexane (PubChem CID 57048725) has the molecular formula C18H38O and a molecular weight of 270.50 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-(3,5,5-trimethylhexoxy)hexane.

Molecular Properties

Compound Name3,5,5-trimethyl-1-(3,5,5-trimethylhexoxy)hexane
PubChem CID57048725
Molecular FormulaC18H38O
Molecular Weight270.50 g/mol
Exact Mass270.29
IUPAC Name3,5,5-trimethyl-1-(3,5,5-trimethylhexoxy)hexane
SMILESCC(CCOCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C18H38O/c1-15(13-17(3,4)5)9-11-19-12-10-16(2)14-18(6,7)8/h15-16H,9-14H2,1-8H3
InChIKeyQMXSDNCTBYAHCX-UHFFFAOYSA-N
XLogP5.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.50
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,5,5-trimethyl-1-(3,5,5-trimethylhexoxy)hexane?
The IUPAC name of 3,5,5-trimethyl-1-(3,5,5-trimethylhexoxy)hexane (CID 57048725) is 3,5,5-trimethyl-1-(3,5,5-trimethylhexoxy)hexane.
What is the SMILES notation for 3,5,5-trimethyl-1-(3,5,5-trimethylhexoxy)hexane?
The canonical SMILES for 3,5,5-trimethyl-1-(3,5,5-trimethylhexoxy)hexane is CC(CCOCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-(3,5,5-trimethylhexoxy)hexane?
The InChIKey is QMXSDNCTBYAHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O/c1-15(13-17(3,4)5)9-11-19-12-10-16(2)14-18(6,7)8/h15-16H,9-14H2,1-8H3.
What are the key properties of 3,5,5-trimethyl-1-(3,5,5-trimethylhexoxy)hexane?
3,5,5-trimethyl-1-(3,5,5-trimethylhexoxy)hexane has a molecular weight of 270.50 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-(3,5,5-trimethylhexoxy)hexane is sourced from PubChem (CID 57048725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).