6-prop-2-ynoyloxyhexyl prop-2-ynoate

C12H14O4 — CID 26794654

IUPAC6-prop-2-ynoyloxyhexyl prop-2-ynoate
SMILESC#CC(=O)OCCCCCCOC(=O)C#C
InChIInChI=1S/C12H14O4/c1-3-11(13)15-9-7-5-6-8-10-16-12(14)4-2/h1-2H,5-10H2
InChIKeyWFUSVKDHSGOGNI-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.90
Rot. Bonds7

About 6-prop-2-ynoyloxyhexyl prop-2-ynoate

6-prop-2-ynoyloxyhexyl prop-2-ynoate (PubChem CID 26794654) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 6-prop-2-ynoyloxyhexyl prop-2-ynoate.

Molecular Properties

Compound Name6-prop-2-ynoyloxyhexyl prop-2-ynoate
PubChem CID26794654
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name6-prop-2-ynoyloxyhexyl prop-2-ynoate
SMILESC#CC(=O)OCCCCCCOC(=O)C#C
InChIInChI=1S/C12H14O4/c1-3-11(13)15-9-7-5-6-8-10-16-12(14)4-2/h1-2H,5-10H2
InChIKeyWFUSVKDHSGOGNI-UHFFFAOYSA-N
XLogP0.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-[hydroxy(8-prop-2-ynoyloxyoctoxy)phosphoryl]oxyoctyl prop-2-ynoate
CID 139925150
4-prop-2-ynoyloxybutanoic acid
CID 138460140
2-[2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 3761786
2-[2-[2-[2-(2-prop-2-ynoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-ynoate
CID 132554863
2-bromoethyl prop-2-ynoate
CID 13117531
1-O-(5-oxohept-6-ynyl) 3-O-(3-prop-2-ynoyloxypropyl) propanedioate
CID 170668318
[(4S)-4-methylhexyl] prop-2-ynoate
CID 101018981
3-[methyl-bis(trimethylsilyloxy)silyl]propyl prop-2-ynoate
CID 58210252
iodomethyl prop-2-ynoate
CID 89038974
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
[(3S)-3-methylpentyl] prop-2-ynoate
CID 101053200
6-carboxyoxyhexyl hydrogen carbonate
CID 10420507

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-ynoyloxyhexyl prop-2-ynoate?
The IUPAC name of 6-prop-2-ynoyloxyhexyl prop-2-ynoate (CID 26794654) is 6-prop-2-ynoyloxyhexyl prop-2-ynoate.
What is the SMILES notation for 6-prop-2-ynoyloxyhexyl prop-2-ynoate?
The canonical SMILES for 6-prop-2-ynoyloxyhexyl prop-2-ynoate is C#CC(=O)OCCCCCCOC(=O)C#C.
What is the InChIKey of 6-prop-2-ynoyloxyhexyl prop-2-ynoate?
The InChIKey is WFUSVKDHSGOGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-11(13)15-9-7-5-6-8-10-16-12(14)4-2/h1-2H,5-10H2.
What are the key properties of 6-prop-2-ynoyloxyhexyl prop-2-ynoate?
6-prop-2-ynoyloxyhexyl prop-2-ynoate has a molecular weight of 222.24 g/mol, XLogP of 0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-ynoyloxyhexyl prop-2-ynoate is sourced from PubChem (CID 26794654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).