1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate

C14H24O6 — CID 86073835

IUPAC1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate
SMILESCCCCC(CCC(=O)OCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H24O6/c1-5-7-9-14(12(16)18-3,13(17)19-4)10-8-11(15)20-6-2/h5-10H2,1-4H3
InChIKeyRXUAJZJDSOADKQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.85
Rot. Bonds9

About 1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate

1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate (PubChem CID 86073835) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate
PubChem CID86073835
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate
SMILESCCCCC(CCC(=O)OCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H24O6/c1-5-7-9-14(12(16)18-3,13(17)19-4)10-8-11(15)20-6-2/h5-10H2,1-4H3
InChIKeyRXUAJZJDSOADKQ-UHFFFAOYSA-N
XLogP1.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl dibutylmalonate
CID 69000
Propanedioic acid, butylethyl-, diethyl ester
CID 69001
4,4-Bis-ethoxycarbonyl-heptanedioic acid
CID 1798255
Diethyl cyclohexane-1,1-dicarboxylate
CID 249270
Ethyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclopentane-1-carboxylate
CID 371775
4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid
CID 2776054
Diethyl 3,3-dipropylpentanedioate
CID 118366787
1,3,3,5-Pentanetetracarboxylic acid, 3,3-diethyl 1,5-dimethyl ester
CID 300064
Diethyl 2,2-dipentylmalonate
CID 249301
Diethyl 2,2-dihexylmalonate
CID 599758
Ethyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexanecarboxylate
CID 371783
Diethyl ethyl(pentyl)propanedioate
CID 223299

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate?
The IUPAC name of 1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate (CID 86073835) is 1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate?
The canonical SMILES for 1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate is CCCCC(CCC(=O)OCC)(C(=O)OC)C(=O)OC.
What is the InChIKey of 1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate?
The InChIKey is RXUAJZJDSOADKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-5-7-9-14(12(16)18-3,13(17)19-4)10-8-11(15)20-6-2/h5-10H2,1-4H3.
What are the key properties of 1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate?
1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate has a molecular weight of 288.34 g/mol, XLogP of 1.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate is sourced from PubChem (CID 86073835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).