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

C10H18O3 — CID 107891217

IUPAC1-(1,4-dioxan-2-yl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)C1COCCO1
InChIInChI=1S/C10H18O3/c1-3-4-8(2)10(11)9-7-12-5-6-13-9/h8-9H,3-7H2,1-2H3
InChIKeyKYDYFPMEPGKDGX-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.41
Rot. Bonds4

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

1-(1,4-dioxan-2-yl)-2-methylpentan-1-one (PubChem CID 107891217) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-2-methylpentan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-2-methylpentan-1-one
PubChem CID107891217
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name1-(1,4-dioxan-2-yl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)C1COCCO1
InChIInChI=1S/C10H18O3/c1-3-4-8(2)10(11)9-7-12-5-6-13-9/h8-9H,3-7H2,1-2H3
InChIKeyKYDYFPMEPGKDGX-UHFFFAOYSA-N
XLogP1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Methylpropyl)oxan-4-one
CID 83479899
4H-Pyran-4-one, tetrahydro-2,3,5,6-tetramethyl-
CID 544597
cyclohexyl-[(2S)-1,4-dioxan-2-yl]methanone
CID 162416752
2,3,5,6-Tetraethyloxan-4-one
CID 14787015
2-Ethyl-3-propyloxan-4-one
CID 19930363
3-Methoxy-4,5,6-trimethyloxane-2-carbaldehyde
CID 20768709
2,4,5,6-Tetramethyloxan-3-one
CID 20816372
1-(1,4-Dioxan-2-yl)-2-ethylhexan-1-one
CID 22168527
3-Propyltetrahydro-4H-pyran-4-one
CID 58654232
(5S,6S)-5,6-diethyl-2-methyloxan-3-one
CID 59163894
3-Methyl-1-[(6-propan-2-yloxan-2-yl)methoxy]butan-2-one
CID 59184905
(2S,5S)-5-butyl-2-methyloxan-4-one
CID 59982595

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-2-methylpentan-1-one?
The IUPAC name of 1-(1,4-dioxan-2-yl)-2-methylpentan-1-one (CID 107891217) is 1-(1,4-dioxan-2-yl)-2-methylpentan-1-one.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-2-methylpentan-1-one?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-2-methylpentan-1-one is CCCC(C)C(=O)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-2-methylpentan-1-one?
The InChIKey is KYDYFPMEPGKDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-4-8(2)10(11)9-7-12-5-6-13-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-2-methylpentan-1-one?
1-(1,4-dioxan-2-yl)-2-methylpentan-1-one has a molecular weight of 186.25 g/mol, XLogP of 1.41, 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)-2-methylpentan-1-one is sourced from PubChem (CID 107891217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).