oxan-4-yl 2-methylpropanoate

C9H16O3 — CID 59677355

IUPACoxan-4-yl 2-methylpropanoate
SMILESCC(C)C(=O)OC1CCOCC1
InChIInChI=1S/C9H16O3/c1-7(2)9(10)12-8-3-5-11-6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyDGCFCMDQMROPAP-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.36
Rot. Bonds2

About oxan-4-yl 2-methylpropanoate

oxan-4-yl 2-methylpropanoate (PubChem CID 59677355) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is oxan-4-yl 2-methylpropanoate.

Molecular Properties

Compound Nameoxan-4-yl 2-methylpropanoate
PubChem CID59677355
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameoxan-4-yl 2-methylpropanoate
SMILESCC(C)C(=O)OC1CCOCC1
InChIInChI=1S/C9H16O3/c1-7(2)9(10)12-8-3-5-11-6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyDGCFCMDQMROPAP-UHFFFAOYSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Amyl isobutyrate
CID 75554
Propanoic acid, 2-methyl-, cyclohexyl ester
CID 70792
Propanoic acid, 2-methyl-, 1-methylbutyl ester
CID 551303
Propanoic acid, 2-methyl-, 3-methoxybutyl ester
CID 95502
Pentan-3-yl 2-methylpropanoate
CID 11829717
Cyclopentyl isobutyrate
CID 80504
Oxan-4-yl 2-fluoropropanoate
CID 118531099
[(3S,4R)-3-methyloxan-4-yl] acetate
CID 167259576
Tetrahydropyrane, 4-acetoxy
CID 524898
Pentane-1,3-diol dipropionate, 2-methyl-
CID 545094
1-Methylpentyl isobutyrate
CID 58579228
Ethyl-2-butyl isobutyrate
CID 58579265

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2-methylpropanoate?
The IUPAC name of oxan-4-yl 2-methylpropanoate (CID 59677355) is oxan-4-yl 2-methylpropanoate.
What is the SMILES notation for oxan-4-yl 2-methylpropanoate?
The canonical SMILES for oxan-4-yl 2-methylpropanoate is CC(C)C(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 2-methylpropanoate?
The InChIKey is DGCFCMDQMROPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(2)9(10)12-8-3-5-11-6-4-8/h7-8H,3-6H2,1-2H3.
What are the key properties of oxan-4-yl 2-methylpropanoate?
oxan-4-yl 2-methylpropanoate has a molecular weight of 172.22 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 2-methylpropanoate is sourced from PubChem (CID 59677355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).