butyl hydrogen carbonate

C5H10O3 — CID 18678376

IUPACbutyl hydrogen carbonate
SMILESCCCCOC(=O)O
InChIInChI=1S/C5H10O3/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H,6,7)
InChIKeyDFFDSQBEGQFJJU-UHFFFAOYSA-N
MW118.13 g/mol
LogP1.48
Rot. Bonds3

About butyl hydrogen carbonate

butyl hydrogen carbonate (PubChem CID 18678376) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is butyl hydrogen carbonate.

Molecular Properties

Compound Namebutyl hydrogen carbonate
PubChem CID18678376
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Namebutyl hydrogen carbonate
SMILESCCCCOC(=O)O
InChIInChI=1S/C5H10O3/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H,6,7)
InChIKeyDFFDSQBEGQFJJU-UHFFFAOYSA-N
XLogP1.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl 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

Frequently Asked Questions

What is the IUPAC name of butyl hydrogen carbonate?
The IUPAC name of butyl hydrogen carbonate (CID 18678376) is butyl hydrogen carbonate.
What is the SMILES notation for butyl hydrogen carbonate?
The canonical SMILES for butyl hydrogen carbonate is CCCCOC(=O)O.
What is the InChIKey of butyl hydrogen carbonate?
The InChIKey is DFFDSQBEGQFJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H,6,7).
What are the key properties of butyl hydrogen carbonate?
butyl hydrogen carbonate has a molecular weight of 118.13 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hydrogen carbonate is sourced from PubChem (CID 18678376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).