[2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H22O6 — CID 155012010

IUPAC[2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(CC)OC(=O)COC(=O)C1CC2C=CC1C2O
InChIInChI=1S/C15H22O6/c1-3-13(19-4-2)21-12(16)8-20-15(18)11-7-9-5-6-10(11)14(9)17/h5-6,9-11,13-14,17H,3-4,7-8H2,1-2H3
InChIKeyLNHOUYHVQPKGGN-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.03
Rot. Bonds7

About [2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 155012010) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is [2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID155012010
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name[2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(CC)OC(=O)COC(=O)C1CC2C=CC1C2O
InChIInChI=1S/C15H22O6/c1-3-13(19-4-2)21-12(16)8-20-15(18)11-7-9-5-6-10(11)14(9)17/h5-6,9-11,13-14,17H,3-4,7-8H2,1-2H3
InChIKeyLNHOUYHVQPKGGN-UHFFFAOYSA-N
XLogP1.03
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(1-ethoxypropoxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012251
pentyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012007
[2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012001
1-(2-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012074
1-(1-adamantyloxy)ethyl 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012234
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 155012101
bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22023846
ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
(1R,2S,4R,7R)-bicyclo[2.2.1]hept-5-ene-2,7-diol
CID 131089287
3-(1-ethoxy-2-phenylethyl)peroxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 139794056

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 155012010) is [2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(CC)OC(=O)COC(=O)C1CC2C=CC1C2O.
What is the InChIKey of [2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is LNHOUYHVQPKGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-3-13(19-4-2)21-12(16)8-20-15(18)11-7-9-5-6-10(11)14(9)17/h5-6,9-11,13-14,17H,3-4,7-8H2,1-2H3.
What are the key properties of [2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethoxypropoxy)-2-oxoethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 155012010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).