1-(1,4-dioxan-2-yl)pentan-2-one

C9H16O3 — CID 91034397

IUPAC1-(1,4-dioxan-2-yl)pentan-2-one
SMILESCCCC(=O)CC1COCCO1
InChIInChI=1S/C9H16O3/c1-2-3-8(10)6-9-7-11-4-5-12-9/h9H,2-7H2,1H3
InChIKeyPAMCWMHDDYFGRN-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.16
Rot. Bonds4

About 1-(1,4-dioxan-2-yl)pentan-2-one

1-(1,4-dioxan-2-yl)pentan-2-one (PubChem CID 91034397) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)pentan-2-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)pentan-2-one
PubChem CID91034397
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-(1,4-dioxan-2-yl)pentan-2-one
SMILESCCCC(=O)CC1COCCO1
InChIInChI=1S/C9H16O3/c1-2-3-8(10)6-9-7-11-4-5-12-9/h9H,2-7H2,1H3
InChIKeyPAMCWMHDDYFGRN-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tetrahydro-2,6-dimethyl-4H-pyran-4-one
CID 70626
(2S,6S)-2,6-dimethyloxan-4-one
CID 10103189
(2R,6S)-2,6-dimethyloxan-4-one
CID 10441716
2-Ethyloxan-4-one
CID 22413751
(2R,6R)-2,6-dimethyldihydro-2H-pyran-4(3H)-one
CID 40559933
[6-(Acetyloxymethyl)-4-oxooxan-2-yl]methyl acetate
CID 85703374
cis-2,6-Diethyltetrahydro-4h-pyran-4-one
CID 11309644
1-(1,4-Dioxan-2-yl)acetone
CID 12812294
2-Ethyl-6-methyloxan-4-one
CID 14382741
(2R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyloxan-4-one
CID 10220790
cis-Tetrahydro-2,6-dipropyl-4h-pyran-4-one
CID 12105210
1-(1,4-Dioxan-2-yl)octan-2-one
CID 101809507

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)pentan-2-one?
The IUPAC name of 1-(1,4-dioxan-2-yl)pentan-2-one (CID 91034397) is 1-(1,4-dioxan-2-yl)pentan-2-one.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)pentan-2-one?
The canonical SMILES for 1-(1,4-dioxan-2-yl)pentan-2-one is CCCC(=O)CC1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)pentan-2-one?
The InChIKey is PAMCWMHDDYFGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-3-8(10)6-9-7-11-4-5-12-9/h9H,2-7H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-yl)pentan-2-one?
1-(1,4-dioxan-2-yl)pentan-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)pentan-2-one is sourced from PubChem (CID 91034397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).