butan-2-yl oxolane-2-carboxylate

C9H16O3 — CID 134916565

IUPACbutan-2-yl oxolane-2-carboxylate
SMILESCCC(C)OC(=O)C1CCCO1
InChIInChI=1S/C9H16O3/c1-3-7(2)12-9(10)8-5-4-6-11-8/h7-8H,3-6H2,1-2H3
InChIKeySHPVSDIPIFCYGK-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds3

About butan-2-yl oxolane-2-carboxylate

butan-2-yl oxolane-2-carboxylate (PubChem CID 134916565) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is butan-2-yl oxolane-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl oxolane-2-carboxylate
PubChem CID134916565
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namebutan-2-yl oxolane-2-carboxylate
SMILESCCC(C)OC(=O)C1CCCO1
InChIInChI=1S/C9H16O3/c1-3-7(2)12-9(10)8-5-4-6-11-8/h7-8H,3-6H2,1-2H3
InChIKeySHPVSDIPIFCYGK-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(propylamino)propan-2-yl oxolane-2-carboxylate
CID 82532677
1-cyanoethyl oxolane-2-carboxylate
CID 130634769
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (2S)-oxolane-2-carboxylate
CID 1431917
3-methyl-1-(oxolan-2-yl)butan-1-one
CID 23514782
ethyl 3-methyl-2-(oxolane-2-carbonyl)butanoate
CID 65328489
2-(butylamino)butyl oxolane-2-carboxylate
CID 82532215
(2R)-N-(6-methylheptan-3-yl)oxolane-2-carboxamide
CID 163590521
2-(propylamino)ethyl oxolane-2-carboxylate
CID 82532815
2-methylpropane-1,3-diol;oxolane-2-carboxylic acid
CID 159609797
prop-2-enyl (2S)-oxolane-2-carboxylate
CID 93497313
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8729869
(2S)-N-ethoxyoxolane-2-carboxamide
CID 103872070

Frequently Asked Questions

What is the IUPAC name of butan-2-yl oxolane-2-carboxylate?
The IUPAC name of butan-2-yl oxolane-2-carboxylate (CID 134916565) is butan-2-yl oxolane-2-carboxylate.
What is the SMILES notation for butan-2-yl oxolane-2-carboxylate?
The canonical SMILES for butan-2-yl oxolane-2-carboxylate is CCC(C)OC(=O)C1CCCO1.
What is the InChIKey of butan-2-yl oxolane-2-carboxylate?
The InChIKey is SHPVSDIPIFCYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-7(2)12-9(10)8-5-4-6-11-8/h7-8H,3-6H2,1-2H3.
What are the key properties of butan-2-yl oxolane-2-carboxylate?
butan-2-yl oxolane-2-carboxylate has a molecular weight of 172.22 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl oxolane-2-carboxylate is sourced from PubChem (CID 134916565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).