3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate

C19H32O8 — CID 11090374

IUPAC3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate
SMILESCOC(=O)CCC(CCC(=O)OC)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32O8/c1-17(2,3)26-15(22)19(11-9-13(20)24-7,12-10-14(21)25-8)16(23)27-18(4,5)6/h9-12H2,1-8H3
InChIKeySEYCBGKIKGQDKO-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.56
Rot. Bonds8

About 3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate

3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate (PubChem CID 11090374) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate.

Molecular Properties

Compound Name3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate
PubChem CID11090374
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate
SMILESCOC(=O)CCC(CCC(=O)OC)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32O8/c1-17(2,3)26-15(22)19(11-9-13(20)24-7,12-10-14(21)25-8)16(23)27-18(4,5)6/h9-12H2,1-8H3
InChIKeySEYCBGKIKGQDKO-UHFFFAOYSA-N
XLogP2.56
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4,4-Bis-ethoxycarbonyl-heptanedioic acid
CID 1798255
1,3,3,5-Pentanetetracarboxylic acid, 3,3-diethyl 1,5-dimethyl ester
CID 300064
Hexamethyl pentane-1,1,3,3,5,5-hexacarboxylate
CID 4004305
Hexaethyl pentane-1,1,3,3,5,5-hexacarboxylate
CID 13616515
1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate
CID 86073835
Tetramethyl pentane-1,3,3,5-tetracarboxylate
CID 2802925
Trimethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 2802950
Tetraethyl pentane-1,3,3,5-tetracarboxylate
CID 226665
4,4-Bis[(2-methylpropan-2-yl)oxycarbonyl]heptanedioic acid
CID 11783353
2,2-Bis(2-methoxycarbonylethyl)malonic acid
CID 71762147
Tetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate
CID 134899708
Triethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 2776076

Frequently Asked Questions

What is the IUPAC name of 3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate?
The IUPAC name of 3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate (CID 11090374) is 3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate.
What is the SMILES notation for 3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate?
The canonical SMILES for 3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate is COC(=O)CCC(CCC(=O)OC)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate?
The InChIKey is SEYCBGKIKGQDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O8/c1-17(2,3)26-15(22)19(11-9-13(20)24-7,12-10-14(21)25-8)16(23)27-18(4,5)6/h9-12H2,1-8H3.
What are the key properties of 3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate?
3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,3-O-ditert-butyl 1-O,5-O-dimethyl pentane-1,3,3,5-tetracarboxylate is sourced from PubChem (CID 11090374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).