2-[(2S)-7-oxooxepan-2-yl]ethyl acetate

C10H16O4 — CID 10867336

IUPAC2-[(2S)-7-oxooxepan-2-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1CCCCC(=O)O1
InChIInChI=1S/C10H16O4/c1-8(11)13-7-6-9-4-2-3-5-10(12)14-9/h9H,2-7H2,1H3/t9-/m0/s1
InChIKeyWUJNCCHZJXNYPT-VIFPVBQESA-N
MW200.23 g/mol
LogP1.43
Rot. Bonds3

About 2-[(2S)-7-oxooxepan-2-yl]ethyl acetate

2-[(2S)-7-oxooxepan-2-yl]ethyl acetate (PubChem CID 10867336) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-[(2S)-7-oxooxepan-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2S)-7-oxooxepan-2-yl]ethyl acetate
PubChem CID10867336
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name2-[(2S)-7-oxooxepan-2-yl]ethyl acetate
SMILESCC(=O)OCC[C@@H]1CCCCC(=O)O1
InChIInChI=1S/C10H16O4/c1-8(11)13-7-6-9-4-2-3-5-10(12)14-9/h9H,2-7H2,1H3/t9-/m0/s1
InChIKeyWUJNCCHZJXNYPT-VIFPVBQESA-N
XLogP1.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-7-oxooxepan-2-yl]ethyl acetate?
The IUPAC name of 2-[(2S)-7-oxooxepan-2-yl]ethyl acetate (CID 10867336) is 2-[(2S)-7-oxooxepan-2-yl]ethyl acetate.
What is the SMILES notation for 2-[(2S)-7-oxooxepan-2-yl]ethyl acetate?
The canonical SMILES for 2-[(2S)-7-oxooxepan-2-yl]ethyl acetate is CC(=O)OCC[C@@H]1CCCCC(=O)O1.
What is the InChIKey of 2-[(2S)-7-oxooxepan-2-yl]ethyl acetate?
The InChIKey is WUJNCCHZJXNYPT-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16O4/c1-8(11)13-7-6-9-4-2-3-5-10(12)14-9/h9H,2-7H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(2S)-7-oxooxepan-2-yl]ethyl acetate?
2-[(2S)-7-oxooxepan-2-yl]ethyl acetate has a molecular weight of 200.23 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-7-oxooxepan-2-yl]ethyl acetate is sourced from PubChem (CID 10867336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).