(2,2-dimethyloxan-3-yl) acetate

C9H16O3 — CID 155712609

IUPAC(2,2-dimethyloxan-3-yl) acetate
SMILESCC(=O)OC1CCCOC1(C)C
InChIInChI=1S/C9H16O3/c1-7(10)12-8-5-4-6-11-9(8,2)3/h8H,4-6H2,1-3H3
InChIKeyKAWDNBHYKAXNIW-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds1

About (2,2-dimethyloxan-3-yl) acetate

(2,2-dimethyloxan-3-yl) acetate (PubChem CID 155712609) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2,2-dimethyloxan-3-yl) acetate.

Molecular Properties

Compound Name(2,2-dimethyloxan-3-yl) acetate
PubChem CID155712609
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2,2-dimethyloxan-3-yl) acetate
SMILESCC(=O)OC1CCCOC1(C)C
InChIInChI=1S/C9H16O3/c1-7(10)12-8-5-4-6-11-9(8,2)3/h8H,4-6H2,1-3H3
InChIKeyKAWDNBHYKAXNIW-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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

(2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl) acetate
CID 13492071
[(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate
CID 21116837
cyclopropane;oxan-4-yl acetate
CID 69401848
1-(2,2-dimethyloxan-3-yl)propan-2-one
CID 14027507
[2-(hydrazinecarbonyloxy)-2-methyloxan-3-yl] N-aminocarbamate
CID 68796523
(3-cyclopentyl-2,2-dimethylcyclopentyl) acetate
CID 11521441
cycloheptadecyl acetate
CID 57215828
(2-acetyloxy-2-cyanocyclohexyl) acetate
CID 54492124
[(3aS,5aS,5bR,6R,9aS,10aS,10bS)-3a,5b-dimethyl-10-oxo-2,3,4,5,5a,6,7,8,9,9a,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-6-yl] acetate
CID 100932552
[(1R,4aR,8aS)-8a-methyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 101412395
(10-acetyloxy-1,6-dioxaspiro[4.5]decan-8-yl) acetate
CID 175838176
cyclohexyl acetate;dihydrochloride
CID 140971070

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyloxan-3-yl) acetate?
The IUPAC name of (2,2-dimethyloxan-3-yl) acetate (CID 155712609) is (2,2-dimethyloxan-3-yl) acetate.
What is the SMILES notation for (2,2-dimethyloxan-3-yl) acetate?
The canonical SMILES for (2,2-dimethyloxan-3-yl) acetate is CC(=O)OC1CCCOC1(C)C.
What is the InChIKey of (2,2-dimethyloxan-3-yl) acetate?
The InChIKey is KAWDNBHYKAXNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(10)12-8-5-4-6-11-9(8,2)3/h8H,4-6H2,1-3H3.
What are the key properties of (2,2-dimethyloxan-3-yl) acetate?
(2,2-dimethyloxan-3-yl) acetate has a molecular weight of 172.22 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyloxan-3-yl) acetate is sourced from PubChem (CID 155712609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).