1-hex-5-yn-2-yloxyhexane

C12H22O — CID 19437527

IUPAC1-hex-5-yn-2-yloxyhexane
SMILESC#CCCC(C)OCCCCCC
InChIInChI=1S/C12H22O/c1-4-6-8-9-11-13-12(3)10-7-5-2/h2,12H,4,6-11H2,1,3H3
InChIKeyZONGINXZWVXHJF-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.39
Rot. Bonds8

About 1-hex-5-yn-2-yloxyhexane

1-hex-5-yn-2-yloxyhexane (PubChem CID 19437527) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-hex-5-yn-2-yloxyhexane.

Molecular Properties

Compound Name1-hex-5-yn-2-yloxyhexane
PubChem CID19437527
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name1-hex-5-yn-2-yloxyhexane
SMILESC#CCCC(C)OCCCCCC
InChIInChI=1S/C12H22O/c1-4-6-8-9-11-13-12(3)10-7-5-2/h2,12H,4,6-11H2,1,3H3
InChIKeyZONGINXZWVXHJF-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hex-5-yn-2-yloxyhexane?
The IUPAC name of 1-hex-5-yn-2-yloxyhexane (CID 19437527) is 1-hex-5-yn-2-yloxyhexane.
What is the SMILES notation for 1-hex-5-yn-2-yloxyhexane?
The canonical SMILES for 1-hex-5-yn-2-yloxyhexane is C#CCCC(C)OCCCCCC.
What is the InChIKey of 1-hex-5-yn-2-yloxyhexane?
The InChIKey is ZONGINXZWVXHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-4-6-8-9-11-13-12(3)10-7-5-2/h2,12H,4,6-11H2,1,3H3.
What are the key properties of 1-hex-5-yn-2-yloxyhexane?
1-hex-5-yn-2-yloxyhexane has a molecular weight of 182.31 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-yn-2-yloxyhexane is sourced from PubChem (CID 19437527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).