1-[4-(4-methylpentoxy)butan-2-yloxy]hexane

C16H34O2 — CID 57015480

IUPAC1-[4-(4-methylpentoxy)butan-2-yloxy]hexane
SMILESCCCCCCOC(C)CCOCCCC(C)C
InChIInChI=1S/C16H34O2/c1-5-6-7-8-13-18-16(4)11-14-17-12-9-10-15(2)3/h15-16H,5-14H2,1-4H3
InChIKeyJETVNORLBJKSMX-UHFFFAOYSA-N
MW258.45 g/mol
LogP4.81
Rot. Bonds13

About 1-[4-(4-methylpentoxy)butan-2-yloxy]hexane

1-[4-(4-methylpentoxy)butan-2-yloxy]hexane (PubChem CID 57015480) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 1-[4-(4-methylpentoxy)butan-2-yloxy]hexane.

Molecular Properties

Compound Name1-[4-(4-methylpentoxy)butan-2-yloxy]hexane
PubChem CID57015480
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Name1-[4-(4-methylpentoxy)butan-2-yloxy]hexane
SMILESCCCCCCOC(C)CCOCCCC(C)C
InChIInChI=1S/C16H34O2/c1-5-6-7-8-13-18-16(4)11-14-17-12-9-10-15(2)3/h15-16H,5-14H2,1-4H3
InChIKeyJETVNORLBJKSMX-UHFFFAOYSA-N
XLogP4.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 54.81
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 1-[4-(4-methylpentoxy)butan-2-yloxy]hexane?
The IUPAC name of 1-[4-(4-methylpentoxy)butan-2-yloxy]hexane (CID 57015480) is 1-[4-(4-methylpentoxy)butan-2-yloxy]hexane.
What is the SMILES notation for 1-[4-(4-methylpentoxy)butan-2-yloxy]hexane?
The canonical SMILES for 1-[4-(4-methylpentoxy)butan-2-yloxy]hexane is CCCCCCOC(C)CCOCCCC(C)C.
What is the InChIKey of 1-[4-(4-methylpentoxy)butan-2-yloxy]hexane?
The InChIKey is JETVNORLBJKSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2/c1-5-6-7-8-13-18-16(4)11-14-17-12-9-10-15(2)3/h15-16H,5-14H2,1-4H3.
What are the key properties of 1-[4-(4-methylpentoxy)butan-2-yloxy]hexane?
1-[4-(4-methylpentoxy)butan-2-yloxy]hexane has a molecular weight of 258.45 g/mol, XLogP of 4.81, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpentoxy)butan-2-yloxy]hexane is sourced from PubChem (CID 57015480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).