1-ethoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate

C12H18O4 — CID 69024637

IUPAC1-ethoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
SMILESCCOC(C)OC(=O)CC1CC2C=CC1O2
InChIInChI=1S/C12H18O4/c1-3-14-8(2)15-12(13)7-9-6-10-4-5-11(9)16-10/h4-5,8-11H,3,6-7H2,1-2H3
InChIKeyGMOZUTDJNMYHSJ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.65
Rot. Bonds5

About 1-ethoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate

1-ethoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate (PubChem CID 69024637) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-ethoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate.

Molecular Properties

Compound Name1-ethoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
PubChem CID69024637
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-ethoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
SMILESCCOC(C)OC(=O)CC1CC2C=CC1O2
InChIInChI=1S/C12H18O4/c1-3-14-8(2)15-12(13)7-9-6-10-4-5-11(9)16-10/h4-5,8-11H,3,6-7H2,1-2H3
InChIKeyGMOZUTDJNMYHSJ-UHFFFAOYSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

rac-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]acetic acid
CID 165981806
[(3aS,5R,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] acetate
CID 101651427
[(3aS,5S,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] acetate
CID 101651428
(3aS,4R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 24812687
(3aR,5aR,8aS,8bS)-1,3a,5a,8,8a,8b-hexahydrofuro[3,2-e][1]benzofuran-2,7-dione
CID 11321480
(4S,5S)-5-[(2S,5R)-2,5-dimethoxy-2H-furan-5-yl]-4-(dimethoxymethyl)oxolan-2-one
CID 53381683
methyl 2-[(1R,5R)-5-acetyloxycyclohex-3-en-1-yl]acetate
CID 135045397
[(3R,5R,6aS)-3-prop-2-enoxy-3,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-yl] acetate
CID 11322052
2-(4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)acetic acid
CID 14846212
Pocfwduypiougs-uhfffaoysa-
CID 44631542
Butyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate
CID 20649982
2,5-Dihydro-2,5-di-n-propoxy-2-(3'-carboisopropoxypropyl)furan
CID 21437427

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The IUPAC name of 1-ethoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate (CID 69024637) is 1-ethoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate.
What is the SMILES notation for 1-ethoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The canonical SMILES for 1-ethoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate is CCOC(C)OC(=O)CC1CC2C=CC1O2.
What is the InChIKey of 1-ethoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
The InChIKey is GMOZUTDJNMYHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-14-8(2)15-12(13)7-9-6-10-4-5-11(9)16-10/h4-5,8-11H,3,6-7H2,1-2H3.
What are the key properties of 1-ethoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate?
1-ethoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate has a molecular weight of 226.27 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 2-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)acetate is sourced from PubChem (CID 69024637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).