oxolan-2-ylmethyl butanoate

C9H16O3 — CID 551316

IUPACoxolan-2-ylmethyl butanoate
SMILESCCCC(=O)OCC1CCCO1
InChIInChI=1S/C9H16O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h8H,2-7H2,1H3
InChIKeyDPZVDLFOAZNCBU-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds4

About oxolan-2-ylmethyl butanoate

oxolan-2-ylmethyl butanoate (PubChem CID 551316) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is oxolan-2-ylmethyl butanoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl butanoate
PubChem CID551316
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameoxolan-2-ylmethyl butanoate
SMILESCCCC(=O)OCC1CCCO1
InChIInChI=1S/C9H16O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h8H,2-7H2,1H3
InChIKeyDPZVDLFOAZNCBU-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

Tetrahydrofurfuryl acetate
CID 12506
Tetrahydrofurfuryl propionate
CID 61183
(3,4-Diacetyloxyoxolan-2-yl)methyl acetate
CID 526630
(Oxolan-2-yl)methyl 2-methylbutanoate
CID 59779883
2,3,5-Tri-O-acetyl-1,4-Anhydro-D-ribitol
CID 6428067
(5-Oxooxolan-2-yl)methyl acetate
CID 13462618
2-Furanmethanol, tetrahydro-, acetate, (S)-
CID 7224985
[(1R)-1-[(2S)-oxolan-2-yl]ethyl] acetate
CID 14358343
[(2S)-5-oxooxolan-2-yl]methyl acetate
CID 13462620
(5S)-5-(methoxymethyl)oxolan-2-one
CID 14768494
[(2R,3R,4R)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 15082263
5-(Ethoxymethyl)oxolan-2-one
CID 15757506

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl butanoate?
The IUPAC name of oxolan-2-ylmethyl butanoate (CID 551316) is oxolan-2-ylmethyl butanoate.
What is the SMILES notation for oxolan-2-ylmethyl butanoate?
The canonical SMILES for oxolan-2-ylmethyl butanoate is CCCC(=O)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl butanoate?
The InChIKey is DPZVDLFOAZNCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h8H,2-7H2,1H3.
What are the key properties of oxolan-2-ylmethyl butanoate?
oxolan-2-ylmethyl butanoate has a molecular weight of 172.22 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl butanoate is sourced from PubChem (CID 551316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).