1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate

C14H22O6 — CID 15211626

IUPAC1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate
SMILESCCCC/C=C(\C(=O)OC)C(C(=O)OC)C(=O)OCC
InChIInChI=1S/C14H22O6/c1-5-7-8-9-10(12(15)18-3)11(13(16)19-4)14(17)20-6-2/h9,11H,5-8H2,1-4H3/b10-9-
InChIKeyGPHUNZKHTUHGIS-KTKRTIGZSA-N
MW286.32 g/mol
LogP1.63
Rot. Bonds8

About 1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate

1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate (PubChem CID 15211626) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate
PubChem CID15211626
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate
SMILESCCCC/C=C(\C(=O)OC)C(C(=O)OC)C(=O)OCC
InChIInChI=1S/C14H22O6/c1-5-7-8-9-10(12(15)18-3)11(13(16)19-4)14(17)20-6-2/h9,11H,5-8H2,1-4H3/b10-9-
InChIKeyGPHUNZKHTUHGIS-KTKRTIGZSA-N
XLogP1.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-butylhept-2-enoate
CID 11550182
methyl 2-(1-hydroxy-2-oxopropyl)heptacos-2-enoate
CID 75068995
methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate
CID 162998693
methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate
CID 72952508
ethyl 2-pentan-2-yloct-2-enoate
CID 54443935
methyl (E)-2-methylhept-2-enoate
CID 13122847
ethyl (Z)-2-(1-hydroxyethyl)oct-2-enoate
CID 56650479
ethyl 2-acetylhept-2-enoate
CID 72741409
methyl 2-pentylidenehexadecanoate
CID 174821215
methyl (E)-2-[ethoxy(dimethyl)silyl]hept-2-enoate
CID 125474214
methyl (Z)-2-(1-hydroxy-3-phenylpropyl)hept-2-enoate
CID 132595570
methyl 3-amino-2-ethylidenehexanoate
CID 173027771

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate?
The IUPAC name of 1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate (CID 15211626) is 1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate?
The canonical SMILES for 1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate is CCCC/C=C(\C(=O)OC)C(C(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate?
The InChIKey is GPHUNZKHTUHGIS-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H22O6/c1-5-7-8-9-10(12(15)18-3)11(13(16)19-4)14(17)20-6-2/h9,11H,5-8H2,1-4H3/b10-9-.
What are the key properties of 1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate?
1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate has a molecular weight of 286.32 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 1-O,2-O-dimethyl (Z)-hept-2-ene-1,1,2-tricarboxylate is sourced from PubChem (CID 15211626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).