2-hex-5-ynoxyhexane

C12H22O — CID 54235991

IUPAC2-hex-5-ynoxyhexane
SMILESC#CCCCCOC(C)CCCC
InChIInChI=1S/C12H22O/c1-4-6-8-9-11-13-12(3)10-7-5-2/h1,12H,5-11H2,2-3H3
InChIKeyGKHDGHBXWMCETO-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.39
Rot. Bonds8

About 2-hex-5-ynoxyhexane

2-hex-5-ynoxyhexane (PubChem CID 54235991) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-hex-5-ynoxyhexane.

Molecular Properties

Compound Name2-hex-5-ynoxyhexane
PubChem CID54235991
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2-hex-5-ynoxyhexane
SMILESC#CCCCCOC(C)CCCC
InChIInChI=1S/C12H22O/c1-4-6-8-9-11-13-12(3)10-7-5-2/h1,12H,5-11H2,2-3H3
InChIKeyGKHDGHBXWMCETO-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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Related Compounds

1-hexan-2-yloxydecane
CID 57029724
2-butoxyhexane;ethane
CID 144590910
1-octan-2-yloxydecane
CID 86220707
1-nonan-2-yloxyoctadecane
CID 88815684
2-decoxyundecane
CID 151498473
1-undecan-2-yloxypentadecane
CID 174433069
5-(3-ethoxypropoxy)hex-1-yne
CID 21485698
1-hex-5-ynoxy-1-hex-5-yn-2-yloxyhex-2-yne
CID 140966976
11-hexoxyundec-1-yne
CID 89349998
tributyl(hex-5-ynyl)phosphanium bromide
CID 159212276
2-[2-(trifluoromethoxy)ethoxy]hexane
CID 126552411
2-hexoxy-N-prop-2-ynylpropan-1-amine
CID 62599532

Frequently Asked Questions

What is the IUPAC name of 2-hex-5-ynoxyhexane?
The IUPAC name of 2-hex-5-ynoxyhexane (CID 54235991) is 2-hex-5-ynoxyhexane.
What is the SMILES notation for 2-hex-5-ynoxyhexane?
The canonical SMILES for 2-hex-5-ynoxyhexane is C#CCCCCOC(C)CCCC.
What is the InChIKey of 2-hex-5-ynoxyhexane?
The InChIKey is GKHDGHBXWMCETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-4-6-8-9-11-13-12(3)10-7-5-2/h1,12H,5-11H2,2-3H3.
What are the key properties of 2-hex-5-ynoxyhexane?
2-hex-5-ynoxyhexane 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 2-hex-5-ynoxyhexane is sourced from PubChem (CID 54235991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).