acetylene;butan-2-yl hydrogen carbonate

C7H12O3 — CID 87851558

IUPACacetylene;butan-2-yl hydrogen carbonate
SMILESC#C.CCC(C)OC(=O)O
InChIInChI=1S/C5H10O3.C2H2/c1-3-4(2)8-5(6)7;1-2/h4H,3H2,1-2H3,(H,6,7);1-2H
InChIKeyGHPHRTHNSINRQJ-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.73
Rot. Bonds2

About acetylene;butan-2-yl hydrogen carbonate

acetylene;butan-2-yl hydrogen carbonate (PubChem CID 87851558) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is acetylene;butan-2-yl hydrogen carbonate.

Molecular Properties

Compound Nameacetylene;butan-2-yl hydrogen carbonate
PubChem CID87851558
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameacetylene;butan-2-yl hydrogen carbonate
SMILESC#C.CCC(C)OC(=O)O
InChIInChI=1S/C5H10O3.C2H2/c1-3-4(2)8-5(6)7;1-2/h4H,3H2,1-2H3,(H,6,7);1-2H
InChIKeyGHPHRTHNSINRQJ-UHFFFAOYSA-N
XLogP1.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze acetylene;butan-2-yl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-carboxyoxypentan-2-yl hydrogen carbonate
CID 87735224
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl butan-2-yloxycarbonyl carbonate
CID 11183557
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
[(2R)-butan-2-yl] [(2R)-butan-2-yl]oxycarbonyloxy carbonate
CID 97292372
2-butan-2-yloxyprop-2-enoic acid
CID 87059295
butan-2-yl acetate;2-methylpropan-1-ol
CID 158287045
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
butan-2-yl (2R)-2-aminopropanoate
CID 45086644
potassium butan-2-yloxymethanethioate
CID 23694861
2-butan-2-yloxycarbonyl-3-methylbutanoic acid
CID 87093437

Frequently Asked Questions

What is the IUPAC name of acetylene;butan-2-yl hydrogen carbonate?
The IUPAC name of acetylene;butan-2-yl hydrogen carbonate (CID 87851558) is acetylene;butan-2-yl hydrogen carbonate.
What is the SMILES notation for acetylene;butan-2-yl hydrogen carbonate?
The canonical SMILES for acetylene;butan-2-yl hydrogen carbonate is C#C.CCC(C)OC(=O)O.
What is the InChIKey of acetylene;butan-2-yl hydrogen carbonate?
The InChIKey is GHPHRTHNSINRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3.C2H2/c1-3-4(2)8-5(6)7;1-2/h4H,3H2,1-2H3,(H,6,7);1-2H.
What are the key properties of acetylene;butan-2-yl hydrogen carbonate?
acetylene;butan-2-yl hydrogen carbonate has a molecular weight of 144.17 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;butan-2-yl hydrogen carbonate is sourced from PubChem (CID 87851558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).