(2,4-dimethyloxan-3-yl) acetate

C9H16O3 — CID 77431814

IUPAC(2,4-dimethyloxan-3-yl) acetate
SMILESCC(=O)OC1C(C)CCOC1C
InChIInChI=1S/C9H16O3/c1-6-4-5-11-7(2)9(6)12-8(3)10/h6-7,9H,4-5H2,1-3H3
InChIKeyHXTAFUJTCNIPDG-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.36
Rot. Bonds1

About (2,4-dimethyloxan-3-yl) acetate

(2,4-dimethyloxan-3-yl) acetate (PubChem CID 77431814) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2,4-dimethyloxan-3-yl) acetate.

Molecular Properties

Compound Name(2,4-dimethyloxan-3-yl) acetate
PubChem CID77431814
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2,4-dimethyloxan-3-yl) acetate
SMILESCC(=O)OC1C(C)CCOC1C
InChIInChI=1S/C9H16O3/c1-6-4-5-11-7(2)9(6)12-8(3)10/h6-7,9H,4-5H2,1-3H3
InChIKeyHXTAFUJTCNIPDG-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3S,4R)-4-hydroxy-2-methyloxolan-3-yl] acetate
CID 56963742
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
acetic acid;(2S,3R)-2-methyloxolane-3-thiol
CID 162183479
(4,5-dihydroxy-2-methyloxan-3-yl) acetate
CID 134971555
[(2R,3S,4S)-2,3-diacetyloxyoxan-4-yl] acetate
CID 10901352
methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate
CID 14417467
1-[(2S,3R)-2-methyloxolan-3-yl]ethanone
CID 102014015
(6-methoxy-2,4-dimethyloxan-3-yl) acetate
CID 20577444
(3-methyloxolan-2-yl) prop-2-enoate
CID 152547520
[(2S,3S,4S,5S)-4,5-dimethoxy-2-methyloxan-3-yl] acetate
CID 101103796
methanol;(2S,3R)-2,3,4-trimethyloxane
CID 145399685
[(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate
CID 71182491

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyloxan-3-yl) acetate?
The IUPAC name of (2,4-dimethyloxan-3-yl) acetate (CID 77431814) is (2,4-dimethyloxan-3-yl) acetate.
What is the SMILES notation for (2,4-dimethyloxan-3-yl) acetate?
The canonical SMILES for (2,4-dimethyloxan-3-yl) acetate is CC(=O)OC1C(C)CCOC1C.
What is the InChIKey of (2,4-dimethyloxan-3-yl) acetate?
The InChIKey is HXTAFUJTCNIPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6-4-5-11-7(2)9(6)12-8(3)10/h6-7,9H,4-5H2,1-3H3.
What are the key properties of (2,4-dimethyloxan-3-yl) acetate?
(2,4-dimethyloxan-3-yl) acetate has a molecular weight of 172.22 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyloxan-3-yl) acetate is sourced from PubChem (CID 77431814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).