7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate

C14H20O7 — CID 12813380

IUPAC7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate
SMILESCCOC(=O)CC(=O)C/C=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O7/c1-4-21-12(16)9-10(15)7-5-6-8-11(13(17)19-2)14(18)20-3/h5-6,11H,4,7-9H2,1-3H3/b6-5+
InChIKeyXTGFLTALCTZTHI-AATRIKPKSA-N
MW300.31 g/mol
LogP0.81
Rot. Bonds9

About 7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate

7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate (PubChem CID 12813380) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is 7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate.

Molecular Properties

Compound Name7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate
PubChem CID12813380
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate
SMILESCCOC(=O)CC(=O)C/C=C/CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O7/c1-4-21-12(16)9-10(15)7-5-6-8-11(13(17)19-2)14(18)20-3/h5-6,11H,4,7-9H2,1-3H3/b6-5+
InChIKeyXTGFLTALCTZTHI-AATRIKPKSA-N
XLogP0.81
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-(3-butenyl)malonate
CID 594682
Diethyl (3-methylbut-2-enyl)malonate
CID 89748
Diethyl (E)-(3,7-dimethyl-2,6-octadienyl)malonate
CID 6436518
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
4-Heptenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363071
4,8-Decadienoic acid, 2-acetyl-5,9-dimethyl-, ethyl ester, (E)-
CID 5363419
4-Hexenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363859
Diethyl 2-[(2E)-2,7-octadienyl]malonate
CID 5466562
diethyl 2-[(E)-hex-4-enyl]propanedioate
CID 10933666
Diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate
CID 11334681
dimethyl 2-[(Z)-pent-2-enyl]propanedioate
CID 11367650

Frequently Asked Questions

What is the IUPAC name of 7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate?
The IUPAC name of 7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate (CID 12813380) is 7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate.
What is the SMILES notation for 7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate?
The canonical SMILES for 7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate is CCOC(=O)CC(=O)C/C=C/CC(C(=O)OC)C(=O)OC.
What is the InChIKey of 7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate?
The InChIKey is XTGFLTALCTZTHI-AATRIKPKSA-N. The full InChI is InChI=1S/C14H20O7/c1-4-21-12(16)9-10(15)7-5-6-8-11(13(17)19-2)14(18)20-3/h5-6,11H,4,7-9H2,1-3H3/b6-5+.
What are the key properties of 7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate?
7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate has a molecular weight of 300.31 g/mol, XLogP of 0.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate is sourced from PubChem (CID 12813380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).