1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H24O4 — CID 155012026

IUPAC1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(C)(C)OC(C)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C15H24O4/c1-5-17-15(3,4)19-10(2)18-14(16)13-9-11-6-7-12(13)8-11/h6-7,10-13H,5,8-9H2,1-4H3
InChIKeyKBBMVVLAQPPQDE-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.88
Rot. Bonds6

About 1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 155012026) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID155012026
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(C)(C)OC(C)OC(=O)C1CC2C=CC1C2
InChIInChI=1S/C15H24O4/c1-5-17-15(3,4)19-10(2)18-14(16)13-9-11-6-7-12(13)8-11/h6-7,10-13H,5,8-9H2,1-4H3
InChIKeyKBBMVVLAQPPQDE-UHFFFAOYSA-N
XLogP2.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.88
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

[(2S)-1-ethoxy-1-oxopropan-2-yl] (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101371570
1-hydroxypropyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22250739
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
(4,5,5,5-tetrafluoro-4-hydroxypentan-2-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59385655
tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885
(1,3-dihydroxy-2-methylpropan-2-yl) (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11831113
4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012012
1-cyclohexylpropan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69369090
3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012053
2,5-dimethylhept-6-en-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 122583990
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)propan-2-yloxy]propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 168788157

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 155012026) is 1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(C)(C)OC(C)OC(=O)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KBBMVVLAQPPQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-17-15(3,4)19-10(2)18-14(16)13-9-11-6-7-12(13)8-11/h6-7,10-13H,5,8-9H2,1-4H3.
What are the key properties of 1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxypropan-2-yloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 155012026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).