2,2-bis(hydroxymethyl)butyl hydrogen carbonate

C7H14O5 — CID 18939224

IUPAC2,2-bis(hydroxymethyl)butyl hydrogen carbonate
SMILESCCC(CO)(CO)COC(=O)O
InChIInChI=1S/C7H14O5/c1-2-7(3-8,4-9)5-12-6(10)11/h8-9H,2-5H2,1H3,(H,10,11)
InChIKeyYCQKVFXNTDCREG-UHFFFAOYSA-N
MW178.18 g/mol
LogP0.06
Rot. Bonds5

About 2,2-bis(hydroxymethyl)butyl hydrogen carbonate

2,2-bis(hydroxymethyl)butyl hydrogen carbonate (PubChem CID 18939224) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butyl hydrogen carbonate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butyl hydrogen carbonate
PubChem CID18939224
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name2,2-bis(hydroxymethyl)butyl hydrogen carbonate
SMILESCCC(CO)(CO)COC(=O)O
InChIInChI=1S/C7H14O5/c1-2-7(3-8,4-9)5-12-6(10)11/h8-9H,2-5H2,1H3,(H,10,11)
InChIKeyYCQKVFXNTDCREG-UHFFFAOYSA-N
XLogP0.06
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2,2-bis(hydroxymethyl)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 2,2-bis(hydroxymethyl)butyl hydrogen carbonate?
The IUPAC name of 2,2-bis(hydroxymethyl)butyl hydrogen carbonate (CID 18939224) is 2,2-bis(hydroxymethyl)butyl hydrogen carbonate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butyl hydrogen carbonate?
The canonical SMILES for 2,2-bis(hydroxymethyl)butyl hydrogen carbonate is CCC(CO)(CO)COC(=O)O.
What is the InChIKey of 2,2-bis(hydroxymethyl)butyl hydrogen carbonate?
The InChIKey is YCQKVFXNTDCREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5/c1-2-7(3-8,4-9)5-12-6(10)11/h8-9H,2-5H2,1H3,(H,10,11).
What are the key properties of 2,2-bis(hydroxymethyl)butyl hydrogen carbonate?
2,2-bis(hydroxymethyl)butyl hydrogen carbonate has a molecular weight of 178.18 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butyl hydrogen carbonate is sourced from PubChem (CID 18939224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).