3-chlorobutan-2-yl hydrogen carbonate

C5H9ClO3 — CID 18667716

IUPAC3-chlorobutan-2-yl hydrogen carbonate
SMILESCC(Cl)C(C)OC(=O)O
InChIInChI=1S/C5H9ClO3/c1-3(6)4(2)9-5(7)8/h3-4H,1-2H3,(H,7,8)
InChIKeyDARWLDOSIAZDME-UHFFFAOYSA-N
MW152.58 g/mol
LogP1.70
Rot. Bonds2

About 3-chlorobutan-2-yl hydrogen carbonate

3-chlorobutan-2-yl hydrogen carbonate (PubChem CID 18667716) has the molecular formula C5H9ClO3 and a molecular weight of 152.58 g/mol. Its IUPAC name is 3-chlorobutan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name3-chlorobutan-2-yl hydrogen carbonate
PubChem CID18667716
Molecular FormulaC5H9ClO3
Molecular Weight152.58 g/mol
Exact Mass152.02
IUPAC Name3-chlorobutan-2-yl hydrogen carbonate
SMILESCC(Cl)C(C)OC(=O)O
InChIInChI=1S/C5H9ClO3/c1-3(6)4(2)9-5(7)8/h3-4H,1-2H3,(H,7,8)
InChIKeyDARWLDOSIAZDME-UHFFFAOYSA-N
XLogP1.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.58
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-3-chlorobutan-2-yl] carbonochloridate
CID 130632234
3-aminobutan-2-yl hydrogen carbonate
CID 172831647
(1-carboxyoxy-1-methoxypropan-2-yl) hydrogen carbonate
CID 87315353
1,1,1-trichloropropan-2-yl hydrogen carbonate
CID 54020857
(1-chloro-1-hydroxypropan-2-yl) acetate
CID 87865269
2-chloropropane;methyl acetate
CID 157293612
propan-2-amine;propan-2-yl hydrogen carbonate
CID 173023636
(1-hydroxy-2-methylpropyl) hydrogen carbonate
CID 141230497
3-(2-chloropropanoyloxy)butan-2-yl 2-chloropropanoate
CID 102279540
carbonic acid;ethene;propan-2-yl hydrogen carbonate
CID 175300658
4-carboxyoxypentan-2-yl hydrogen carbonate
CID 87735224
1-chloroethyl 2-hydroxypropanoate
CID 151805922

Frequently Asked Questions

What is the IUPAC name of 3-chlorobutan-2-yl hydrogen carbonate?
The IUPAC name of 3-chlorobutan-2-yl hydrogen carbonate (CID 18667716) is 3-chlorobutan-2-yl hydrogen carbonate.
What is the SMILES notation for 3-chlorobutan-2-yl hydrogen carbonate?
The canonical SMILES for 3-chlorobutan-2-yl hydrogen carbonate is CC(Cl)C(C)OC(=O)O.
What is the InChIKey of 3-chlorobutan-2-yl hydrogen carbonate?
The InChIKey is DARWLDOSIAZDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO3/c1-3(6)4(2)9-5(7)8/h3-4H,1-2H3,(H,7,8).
What are the key properties of 3-chlorobutan-2-yl hydrogen carbonate?
3-chlorobutan-2-yl hydrogen carbonate has a molecular weight of 152.58 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobutan-2-yl hydrogen carbonate is sourced from PubChem (CID 18667716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).