1-hexoxy-4-methylhexane

C13H28O — CID 545916

IUPAC1-hexoxy-4-methylhexane
SMILESCCCCCCOCCCC(C)CC
InChIInChI=1S/C13H28O/c1-4-6-7-8-11-14-12-9-10-13(3)5-2/h13H,4-12H2,1-3H3
InChIKeyOOFYNEBGAPFJCN-UHFFFAOYSA-N
MW200.37 g/mol
LogP4.41
Rot. Bonds10

About 1-hexoxy-4-methylhexane

1-hexoxy-4-methylhexane (PubChem CID 545916) has the molecular formula C13H28O and a molecular weight of 200.37 g/mol. Its IUPAC name is 1-hexoxy-4-methylhexane.

Molecular Properties

Compound Name1-hexoxy-4-methylhexane
PubChem CID545916
Molecular FormulaC13H28O
Molecular Weight200.37 g/mol
Exact Mass200.21
IUPAC Name1-hexoxy-4-methylhexane
SMILESCCCCCCOCCCC(C)CC
InChIInChI=1S/C13H28O/c1-4-6-7-8-11-14-12-9-10-13(3)5-2/h13H,4-12H2,1-3H3
InChIKeyOOFYNEBGAPFJCN-UHFFFAOYSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 54.41
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 1-hexoxy-4-methylhexane?
The IUPAC name of 1-hexoxy-4-methylhexane (CID 545916) is 1-hexoxy-4-methylhexane.
What is the SMILES notation for 1-hexoxy-4-methylhexane?
The canonical SMILES for 1-hexoxy-4-methylhexane is CCCCCCOCCCC(C)CC.
What is the InChIKey of 1-hexoxy-4-methylhexane?
The InChIKey is OOFYNEBGAPFJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O/c1-4-6-7-8-11-14-12-9-10-13(3)5-2/h13H,4-12H2,1-3H3.
What are the key properties of 1-hexoxy-4-methylhexane?
1-hexoxy-4-methylhexane has a molecular weight of 200.37 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-4-methylhexane is sourced from PubChem (CID 545916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).