oxan-2-yl butanoate

C9H16O3 — CID 14932559

IUPACoxan-2-yl butanoate
SMILESCCCC(=O)OC1CCCCO1
InChIInChI=1S/C9H16O3/c1-2-5-8(10)12-9-6-3-4-7-11-9/h9H,2-7H2,1H3
InChIKeyCRYWJBBDNFRLMC-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.86
Rot. Bonds3

About oxan-2-yl butanoate

oxan-2-yl butanoate (PubChem CID 14932559) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is oxan-2-yl butanoate.

Molecular Properties

Compound Nameoxan-2-yl butanoate
PubChem CID14932559
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameoxan-2-yl butanoate
SMILESCCCC(=O)OC1CCCCO1
InChIInChI=1S/C9H16O3/c1-2-5-8(10)12-9-6-3-4-7-11-9/h9H,2-7H2,1H3
InChIKeyCRYWJBBDNFRLMC-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

oxan-2-yl octanoate
CID 23405562
oxan-2-yl 4-methylpent-4-enoate
CID 11008908
oxan-2-yl 3-phenylpropanoate
CID 10609743
oxan-2-yl 2-tert-butylpentanoate
CID 123458101
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
3-(oxan-2-yloxy)tetradec-2-enal
CID 173358094
oxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate
CID 59918644
copper;cyclohexyl butanoate
CID 67654151
oxan-2-yl 2-bromo-2-methylpropanoate
CID 12570457
oxan-2-yl 2-methylbut-2-enoate
CID 68809756
[(2S)-oxan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 153373309
strontium;cyclohexyl butanoate;hydride
CID 173148532

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl butanoate?
The IUPAC name of oxan-2-yl butanoate (CID 14932559) is oxan-2-yl butanoate.
What is the SMILES notation for oxan-2-yl butanoate?
The canonical SMILES for oxan-2-yl butanoate is CCCC(=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl butanoate?
The InChIKey is CRYWJBBDNFRLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-5-8(10)12-9-6-3-4-7-11-9/h9H,2-7H2,1H3.
What are the key properties of oxan-2-yl butanoate?
oxan-2-yl butanoate has a molecular weight of 172.22 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl butanoate is sourced from PubChem (CID 14932559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).