2-hydroxybutan-2-yl carbonate

C5H9O4- — CID 18755184

IUPAC2-hydroxybutan-2-yl carbonate
SMILESCCC(C)(O)OC(=O)[O-]
InChIInChI=1S/C5H10O4/c1-3-5(2,8)9-4(6)7/h8H,3H2,1-2H3,(H,6,7)/p-1
InChIKeyHKXMQRBNKLHKRG-UHFFFAOYSA-M
MW133.12 g/mol
LogP-0.54
Rot. Bonds2

About 2-hydroxybutan-2-yl carbonate

2-hydroxybutan-2-yl carbonate (PubChem CID 18755184) has the molecular formula C5H9O4- and a molecular weight of 133.12 g/mol. Its IUPAC name is 2-hydroxybutan-2-yl carbonate.

Molecular Properties

Compound Name2-hydroxybutan-2-yl carbonate
PubChem CID18755184
Molecular FormulaC5H9O4-
Molecular Weight133.12 g/mol
Exact Mass133.05
IUPAC Name2-hydroxybutan-2-yl carbonate
SMILESCCC(C)(O)OC(=O)[O-]
InChIInChI=1S/C5H10O4/c1-3-5(2,8)9-4(6)7/h8H,3H2,1-2H3,(H,6,7)/p-1
InChIKeyHKXMQRBNKLHKRG-UHFFFAOYSA-M
XLogP-0.54
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.12
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methylbutan-2-ylazanium;methyl carbonate
CID 21288591
7-O-(2-hydroxybutan-2-yl) 1-O-propanoyl heptanedioate
CID 122643095
(1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate
CID 57370787
1,1,3,3,6,6-hexafluorooctyl carbonate
CID 154502758
copper bis(2,2-dimethylbutanoate)
CID 158983078
carbanylium;2,2-dimethylbutanoate
CID 157088844
azanium 2,2-dimethylbutanoate
CID 90967382
(E)-but-2-enedioate;hydron;2-methylbutan-2-ylazanium
CID 90239573
2,2-dimethylpropanoate;palladium
CID 146681285
2-hydroxybutan-2-yl hydrogen sulfate;methanamine
CID 174633946
carbonic acid;2-methylpropan-2-ol
CID 87955021
1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one
CID 123438601

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutan-2-yl carbonate?
The IUPAC name of 2-hydroxybutan-2-yl carbonate (CID 18755184) is 2-hydroxybutan-2-yl carbonate.
What is the SMILES notation for 2-hydroxybutan-2-yl carbonate?
The canonical SMILES for 2-hydroxybutan-2-yl carbonate is CCC(C)(O)OC(=O)[O-].
What is the InChIKey of 2-hydroxybutan-2-yl carbonate?
The InChIKey is HKXMQRBNKLHKRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O4/c1-3-5(2,8)9-4(6)7/h8H,3H2,1-2H3,(H,6,7)/p-1.
What are the key properties of 2-hydroxybutan-2-yl carbonate?
2-hydroxybutan-2-yl carbonate has a molecular weight of 133.12 g/mol, XLogP of -0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutan-2-yl carbonate is sourced from PubChem (CID 18755184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).