2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane

C30H50O3 — CID 68662932

IUPAC2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane
SMILESCCCCCCCC#CCC1(OC2(CC#CCCCCCCC)CCCCO2)CCCCO1
InChIInChI=1S/C30H50O3/c1-3-5-7-9-11-13-15-17-23-29(25-19-21-27-31-29)33-30(26-20-22-28-32-30)24-18-16-14-12-10-8-6-4-2/h3-14,19-28H2,1-2H3
InChIKeyLPGYVUGXOJQYRI-UHFFFAOYSA-N
MW458.73 g/mol
LogP8.30
Rot. Bonds14

About 2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane

2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane (PubChem CID 68662932) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is 2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane.

Molecular Properties

Compound Name2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane
PubChem CID68662932
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane
SMILESCCCCCCCC#CCC1(OC2(CC#CCCCCCCC)CCCCO2)CCCCO1
InChIInChI=1S/C30H50O3/c1-3-5-7-9-11-13-15-17-23-29(25-19-21-27-31-29)33-30(26-20-22-28-32-30)24-18-16-14-12-10-8-6-4-2/h3-14,19-28H2,1-2H3
InChIKeyLPGYVUGXOJQYRI-UHFFFAOYSA-N
XLogP8.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-heptyl-2-(2-heptyloxan-2-yl)oxyoxane
CID 141006538
henicos-8-yne
CID 22224321
hexadec-2-yn-1-ol
CID 11010038
octadec-2-yn-1-ol
CID 2825194
gold;1-tetradeca-1,3-diynylcyclohexan-1-ol
CID 87675243
icosa-5,8,11-triyne
CID 139696043
2-hexyl-2-methyloxane
CID 67835603
methyl-(2-octyloxan-2-yl)silane
CID 123518274
3-[2-[dimethyl(undecyl)silyl]oxan-2-yl]oxypropane-1,2-diol
CID 175519275
pentacos-4-yne
CID 22223888
nonacos-4-yne
CID 22223961
trimethyl(non-2-ynyl)silane
CID 12616863

Frequently Asked Questions

What is the IUPAC name of 2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane?
The IUPAC name of 2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane (CID 68662932) is 2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane.
What is the SMILES notation for 2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane?
The canonical SMILES for 2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane is CCCCCCCC#CCC1(OC2(CC#CCCCCCCC)CCCCO2)CCCCO1.
What is the InChIKey of 2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane?
The InChIKey is LPGYVUGXOJQYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O3/c1-3-5-7-9-11-13-15-17-23-29(25-19-21-27-31-29)33-30(26-20-22-28-32-30)24-18-16-14-12-10-8-6-4-2/h3-14,19-28H2,1-2H3.
What are the key properties of 2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane?
2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane has a molecular weight of 458.73 g/mol, XLogP of 8.30, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dec-2-ynyl-2-(2-dec-2-ynyloxan-2-yl)oxyoxane is sourced from PubChem (CID 68662932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).