[(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate

C10H16O4 — CID 139051213

IUPAC[(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C)OC(=O)C[C@@H]1C
InChIInChI=1S/C10H16O4/c1-6-4-10(12)13-7(2)5-9(6)14-8(3)11/h6-7,9H,4-5H2,1-3H3/t6-,7-,9+/m0/s1
InChIKeyPQWDIASEFJSRJA-ACLDMZEESA-N
MW200.23 g/mol
LogP1.28
Rot. Bonds1

About [(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate

[(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate (PubChem CID 139051213) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is [(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate
PubChem CID139051213
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name[(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C)OC(=O)C[C@@H]1C
InChIInChI=1S/C10H16O4/c1-6-4-10(12)13-7(2)5-9(6)14-8(3)11/h6-7,9H,4-5H2,1-3H3/t6-,7-,9+/m0/s1
InChIKeyPQWDIASEFJSRJA-ACLDMZEESA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Hydroxy-3,7-dimethyloctanoic acid lactone
CID 62349
2-Oxepanone, 4-methyl-7-(1-methylethyl)-, (4R,7S)-
CID 11116489
(6R,10S)-10-methyl-6-dodecanolide
CID 10375901
(4S,7R)-7-isopropyl-4-methyloxepan-2-one
CID 11126704
7-(4-Methylhexyl)oxepan-2-one
CID 85125993
(4R,7R)-7-isopropyl-4-methyloxepan-2-one
CID 12312747
Heptanoic acid, 3-methyl-, 1-methylpropyl ester
CID 85980
4-Butyl-5-methyloxolan-2-one
CID 13437868
4-Ethyl-5-propyloxolan-2-one
CID 68102480
4-Butyloxepan-2-one
CID 85929613
4-Propyl-epsilon-caprolactone
CID 86061178
2-Dodecyl-butanedioic acid diisopropyl ester
CID 88833993

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate?
The IUPAC name of [(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate (CID 139051213) is [(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate.
What is the SMILES notation for [(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate?
The canonical SMILES for [(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate is CC(=O)O[C@@H]1C[C@H](C)OC(=O)C[C@@H]1C.
What is the InChIKey of [(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate?
The InChIKey is PQWDIASEFJSRJA-ACLDMZEESA-N. The full InChI is InChI=1S/C10H16O4/c1-6-4-10(12)13-7(2)5-9(6)14-8(3)11/h6-7,9H,4-5H2,1-3H3/t6-,7-,9+/m0/s1.
What are the key properties of [(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate?
[(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate has a molecular weight of 200.23 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate is sourced from PubChem (CID 139051213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).