1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate

C16H26O6 — CID 10781552

IUPAC1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate
SMILESC=CCC(CC(=O)OC(C)(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O6/c1-7-10-16(13(18)20-8-2,14(19)21-9-3)11-12(17)22-15(4,5)6/h7H,1,8-11H2,2-6H3
InChIKeyHIEXNEOBCHCQRA-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.41
Rot. Bonds8

About 1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate

1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate (PubChem CID 10781552) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate
PubChem CID10781552
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate
SMILESC=CCC(CC(=O)OC(C)(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O6/c1-7-10-16(13(18)20-8-2,14(19)21-9-3)11-12(17)22-15(4,5)6/h7H,1,8-11H2,2-6H3
InChIKeyHIEXNEOBCHCQRA-UHFFFAOYSA-N
XLogP2.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.41
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Agn-PC-006jpm
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Ditert-butyl 2,2-bis(prop-2-enyl)propanedioate
CID 87163020
2-Allyl-2-ethylmalonic acid diethyl ester
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Tetraethyl octa-1,7-diene-3,3,4,4-tetracarboxylate
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Diethyl 2-(2-methoxyethyl)-2-allylmalonate
CID 22011257
Ethyl 5-methyl-2-oxo-3-(prop-2-en-1-yl)oxolane-3-carboxylate
CID 12378187
Dimethyl 2-(2-methoxyethyl)-2-prop-2-enylpropanedioate
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4-O-ethyl 1-O-methyl 2-methyl-2-prop-2-enylbutanedioate
CID 134988241

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate (CID 10781552) is 1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate is C=CCC(CC(=O)OC(C)(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of 1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate?
The InChIKey is HIEXNEOBCHCQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-7-10-16(13(18)20-8-2,14(19)21-9-3)11-12(17)22-15(4,5)6/h7H,1,8-11H2,2-6H3.
What are the key properties of 1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate?
1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate has a molecular weight of 314.38 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,2-O-diethyl pent-4-ene-1,2,2-tricarboxylate is sourced from PubChem (CID 10781552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).