methyl 2-(6-oxooxan-2-yl)acetate

C8H12O4 — CID 535548

IUPACmethyl 2-(6-oxooxan-2-yl)acetate
SMILESCOC(=O)CC1CCCC(=O)O1
InChIInChI=1S/C8H12O4/c1-11-8(10)5-6-3-2-4-7(9)12-6/h6H,2-5H2,1H3
InChIKeyYMNCHKAIZFREFP-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.65
Rot. Bonds2

About methyl 2-(6-oxooxan-2-yl)acetate

methyl 2-(6-oxooxan-2-yl)acetate (PubChem CID 535548) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 2-(6-oxooxan-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-oxooxan-2-yl)acetate
PubChem CID535548
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 2-(6-oxooxan-2-yl)acetate
SMILESCOC(=O)CC1CCCC(=O)O1
InChIInChI=1S/C8H12O4/c1-11-8(10)5-6-3-2-4-7(9)12-6/h6H,2-5H2,1H3
InChIKeyYMNCHKAIZFREFP-UHFFFAOYSA-N
XLogP0.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Delta-Octalactone
CID 12777
delta-Decalactone
CID 12810
delta-UNDECALACTONE
CID 61204
delta-Dodecalactone
CID 12844
Delta-Nonalactone
CID 18698
delta-TETRADECALACTONE
CID 520296
delta-Heptalactone
CID 102968
5-Hexadecanolide
CID 110976
5-Tridecanolide
CID 110977
Methyl 3-acetoxyoctanoate
CID 529300
2H-Pyran-2-acetic acid, tetrahydro-6-tridecyl-, methyl ester
CID 5273616
Ethyl 3-(acetyloxy)octanoate
CID 529296

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-oxooxan-2-yl)acetate?
The IUPAC name of methyl 2-(6-oxooxan-2-yl)acetate (CID 535548) is methyl 2-(6-oxooxan-2-yl)acetate.
What is the SMILES notation for methyl 2-(6-oxooxan-2-yl)acetate?
The canonical SMILES for methyl 2-(6-oxooxan-2-yl)acetate is COC(=O)CC1CCCC(=O)O1.
What is the InChIKey of methyl 2-(6-oxooxan-2-yl)acetate?
The InChIKey is YMNCHKAIZFREFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-11-8(10)5-6-3-2-4-7(9)12-6/h6H,2-5H2,1H3.
What are the key properties of methyl 2-(6-oxooxan-2-yl)acetate?
methyl 2-(6-oxooxan-2-yl)acetate has a molecular weight of 172.18 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-oxooxan-2-yl)acetate is sourced from PubChem (CID 535548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).