6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one

C9H16O3 — CID 54189030

IUPAC6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one
SMILESCC(C)CC1OC(=O)CC(C)O1
InChIInChI=1S/C9H16O3/c1-6(2)4-9-11-7(3)5-8(10)12-9/h6-7,9H,4-5H2,1-3H3
InChIKeyPHEQERAMBXPYCQ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.71
Rot. Bonds2

About 6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one

6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one (PubChem CID 54189030) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one.

Molecular Properties

Compound Name6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one
PubChem CID54189030
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one
SMILESCC(C)CC1OC(=O)CC(C)O1
InChIInChI=1S/C9H16O3/c1-6(2)4-9-11-7(3)5-8(10)12-9/h6-7,9H,4-5H2,1-3H3
InChIKeyPHEQERAMBXPYCQ-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-2-octyl-1,3-dioxan-4-one
CID 549723
(2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one
CID 18631286
5-hydroxy-4-methyl-6-(2-methylpropyl)oxan-2-one
CID 13412077
2-(2-methylpropyl)-1,3-dioxan-5-one
CID 59066801
2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one
CID 165157557
(4S)-4-propan-2-yloxetan-2-one
CID 11126218
(7R)-7-methyl-1,4-dioxepane-2,5-dione
CID 102007605
(4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one
CID 131845339
(4R)-4-ethyloxetan-2-one
CID 14325240
(6R)-6-methyloxane-2,4-dione
CID 11804775
4-methyloxetan-2-one;oxetan-2-one
CID 22715627
(4S,5R)-5-[(2S)-1-hydroxypropan-2-yl]-4-methyloxolan-2-one
CID 102210599

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one?
The IUPAC name of 6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one (CID 54189030) is 6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one.
What is the SMILES notation for 6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one?
The canonical SMILES for 6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one is CC(C)CC1OC(=O)CC(C)O1.
What is the InChIKey of 6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one?
The InChIKey is PHEQERAMBXPYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)4-9-11-7(3)5-8(10)12-9/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one?
6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one has a molecular weight of 172.22 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one is sourced from PubChem (CID 54189030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).