ethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate

C12H20O5 — CID 134897014

IUPACethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate
SMILESCCC/C=C/[C@@H](OC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O5/c1-4-7-8-9-10(11(13)15-5-2)17-12(14)16-6-3/h8-10H,4-7H2,1-3H3/b9-8+/t10-/m1/s1
InChIKeyYUFPGUMSVXJOCH-AAXQSMANSA-N
MW244.29 g/mol
LogP2.45
Rot. Bonds7

About ethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate

ethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate (PubChem CID 134897014) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate.

Molecular Properties

Compound Nameethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate
PubChem CID134897014
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate
SMILESCCC/C=C/[C@@H](OC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O5/c1-4-7-8-9-10(11(13)15-5-2)17-12(14)16-6-3/h8-10H,4-7H2,1-3H3/b9-8+/t10-/m1/s1
InChIKeyYUFPGUMSVXJOCH-AAXQSMANSA-N
XLogP2.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 2,5-dihydro-2,5-dimethoxy-2-furancarboxylate
CID 2723832
Methyl 2,5-dihydrofuran-2-carboxylate
CID 12634722
[(2S,3R,6R)-2-methyl-6-propoxy-3,6-dihydro-2H-pyran-3-yl] acetate
CID 53323131
6,6-Dimethoxy-3,3-dimethyl-1,4-dioxaspiro[4.5]deca-7,9-dien-2-one
CID 11096713
ethyl (2R,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 11735582
Isopropylidene-2,2-bis-(methoxy)propionic anhydride
CID 87216214
Ethyl 6-ethoxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 557312
2H-Pyran-2-carboxylic acid, 3,6-dihydro-6-methoxy-, methyl ester
CID 557266
Ethyl 6-butoxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 593200
(S,Z)-t-butyl 2-(3-(2,2-dimethyl-1,3-dioxan-4-yl)allyloxy)acetate
CID 72713821
[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
CID 135315549
methyl (2S,6S)-2-ethyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 10511355

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate?
The IUPAC name of ethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate (CID 134897014) is ethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate.
What is the SMILES notation for ethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate?
The canonical SMILES for ethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate is CCC/C=C/[C@@H](OC(=O)OCC)C(=O)OCC.
What is the InChIKey of ethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate?
The InChIKey is YUFPGUMSVXJOCH-AAXQSMANSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-7-8-9-10(11(13)15-5-2)17-12(14)16-6-3/h8-10H,4-7H2,1-3H3/b9-8+/t10-/m1/s1.
What are the key properties of ethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate?
ethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate has a molecular weight of 244.29 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2R)-2-ethoxycarbonyloxyhept-3-enoate is sourced from PubChem (CID 134897014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).