pent-1-yn-3-yl hydrogen carbonate

C6H8O3 — CID 89437565

IUPACpent-1-yn-3-yl hydrogen carbonate
SMILESC#CC(CC)OC(=O)O
InChIInChI=1S/C6H8O3/c1-3-5(4-2)9-6(7)8/h1,5H,4H2,2H3,(H,7,8)
InChIKeyLTFGXQCYRGEYGB-UHFFFAOYSA-N
MW128.13 g/mol
LogP1.09
Rot. Bonds2

About pent-1-yn-3-yl hydrogen carbonate

pent-1-yn-3-yl hydrogen carbonate (PubChem CID 89437565) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is pent-1-yn-3-yl hydrogen carbonate.

Molecular Properties

Compound Namepent-1-yn-3-yl hydrogen carbonate
PubChem CID89437565
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Namepent-1-yn-3-yl hydrogen carbonate
SMILESC#CC(CC)OC(=O)O
InChIInChI=1S/C6H8O3/c1-3-5(4-2)9-6(7)8/h1,5H,4H2,2H3,(H,7,8)
InChIKeyLTFGXQCYRGEYGB-UHFFFAOYSA-N
XLogP1.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pent-1-yn-3-yloxycarbonylphosphonic acid
CID 155605656
6-chlorohex-1-yn-3-yl hydrogen carbonate
CID 150923892
ethanol;1-iodoprop-2-ynyl hydrogen carbonate
CID 87902941
acetylene;butan-2-yl hydrogen carbonate
CID 87851558
(3R)-3-methoxypent-4-ynoic acid
CID 10606755
3-butan-2-yloxypent-1-yne
CID 89195467
(3S)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne
CID 134890457
1,2-difluorobutyl hydrogen carbonate
CID 87654875
[(3R)-oct-1-yn-3-yl] (2R)-2-phenylpropanoate
CID 101253870
ethane;formaldehyde;methane;methoxyethane;bis(3-methoxypent-1-yne)
CID 159393475
(2R)-2-(1-cyanopropoxy)propanoic acid
CID 104875341
ethyl oct-1-yn-3-yl carbonate
CID 15190953

Frequently Asked Questions

What is the IUPAC name of pent-1-yn-3-yl hydrogen carbonate?
The IUPAC name of pent-1-yn-3-yl hydrogen carbonate (CID 89437565) is pent-1-yn-3-yl hydrogen carbonate.
What is the SMILES notation for pent-1-yn-3-yl hydrogen carbonate?
The canonical SMILES for pent-1-yn-3-yl hydrogen carbonate is C#CC(CC)OC(=O)O.
What is the InChIKey of pent-1-yn-3-yl hydrogen carbonate?
The InChIKey is LTFGXQCYRGEYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-3-5(4-2)9-6(7)8/h1,5H,4H2,2H3,(H,7,8).
What are the key properties of pent-1-yn-3-yl hydrogen carbonate?
pent-1-yn-3-yl hydrogen carbonate has a molecular weight of 128.13 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-yn-3-yl hydrogen carbonate is sourced from PubChem (CID 89437565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).