(2S,6R)-2-methyl-6-(2-methylpropyl)-1,3-dioxepan-5-one

C10H18O3 — CID 131844299

IUPAC(2S,6R)-2-methyl-6-(2-methylpropyl)-1,3-dioxepan-5-one
SMILESCC(C)C[C@@H]1CO[C@H](C)OCC1=O
InChIInChI=1S/C10H18O3/c1-7(2)4-9-5-12-8(3)13-6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
InChIKeyKBJCCDTVGMTGJB-DTWKUNHWSA-N
MW186.25 g/mol
LogP1.61
Rot. Bonds2

About (2S,6R)-2-methyl-6-(2-methylpropyl)-1,3-dioxepan-5-one

(2S,6R)-2-methyl-6-(2-methylpropyl)-1,3-dioxepan-5-one (PubChem CID 131844299) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S,6R)-2-methyl-6-(2-methylpropyl)-1,3-dioxepan-5-one.

Molecular Properties

Compound Name(2S,6R)-2-methyl-6-(2-methylpropyl)-1,3-dioxepan-5-one
PubChem CID131844299
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(2S,6R)-2-methyl-6-(2-methylpropyl)-1,3-dioxepan-5-one
SMILESCC(C)C[C@@H]1CO[C@H](C)OCC1=O
InChIInChI=1S/C10H18O3/c1-7(2)4-9-5-12-8(3)13-6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1
InChIKeyKBJCCDTVGMTGJB-DTWKUNHWSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylpropyl)oxetan-2-one
CID 23090013
2-(2-methylpropyl)-1,3-dioxan-5-one
CID 59066801
(4R)-4-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 2734862
4-(2-methylpropyl)-1-propan-2-ylpyrrolidin-3-one
CID 157112916
[3-(2-methylpropyl)-4-oxocyclohexyl] formate
CID 57179881
2-methyl-3-(2-methylpropyl)cyclopropan-1-one
CID 89361317
(4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-one
CID 58151972
ethane;2-methyl-1,3-dioxolan-4-one
CID 144647860
(4S,5S)-4,5-bis(2-methylpropyl)-1,3-dioxolan-2-one
CID 131845339
3-(2-methylpropyl)-1-propan-2-ylpyrrolidin-2-one
CID 67806097
2-methyl-1-(2-methylpropyl)azetidin-3-one
CID 45087894
6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one
CID 54189030

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-methyl-6-(2-methylpropyl)-1,3-dioxepan-5-one?
The IUPAC name of (2S,6R)-2-methyl-6-(2-methylpropyl)-1,3-dioxepan-5-one (CID 131844299) is (2S,6R)-2-methyl-6-(2-methylpropyl)-1,3-dioxepan-5-one.
What is the SMILES notation for (2S,6R)-2-methyl-6-(2-methylpropyl)-1,3-dioxepan-5-one?
The canonical SMILES for (2S,6R)-2-methyl-6-(2-methylpropyl)-1,3-dioxepan-5-one is CC(C)C[C@@H]1CO[C@H](C)OCC1=O.
What is the InChIKey of (2S,6R)-2-methyl-6-(2-methylpropyl)-1,3-dioxepan-5-one?
The InChIKey is KBJCCDTVGMTGJB-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(2)4-9-5-12-8(3)13-6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (2S,6R)-2-methyl-6-(2-methylpropyl)-1,3-dioxepan-5-one?
(2S,6R)-2-methyl-6-(2-methylpropyl)-1,3-dioxepan-5-one has a molecular weight of 186.25 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-methyl-6-(2-methylpropyl)-1,3-dioxepan-5-one is sourced from PubChem (CID 131844299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).