tetramethyl pentane-1,1,5,5-tetracarboxylate

C13H20O8 — CID 2266639

IUPACtetramethyl pentane-1,1,5,5-tetracarboxylate
SMILESCOC(=O)C(CCCC(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O8/c1-18-10(14)8(11(15)19-2)6-5-7-9(12(16)20-3)13(17)21-4/h8-9H,5-7H2,1-4H3
InChIKeyOMHGFALCNDQVOU-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.08
Rot. Bonds8

About tetramethyl pentane-1,1,5,5-tetracarboxylate

tetramethyl pentane-1,1,5,5-tetracarboxylate (PubChem CID 2266639) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is tetramethyl pentane-1,1,5,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl pentane-1,1,5,5-tetracarboxylate
PubChem CID2266639
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Nametetramethyl pentane-1,1,5,5-tetracarboxylate
SMILESCOC(=O)C(CCCC(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O8/c1-18-10(14)8(11(15)19-2)6-5-7-9(12(16)20-3)13(17)21-4/h8-9H,5-7H2,1-4H3
InChIKeyOMHGFALCNDQVOU-UHFFFAOYSA-N
XLogP0.08
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.08
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

dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
6,6,6-trifluoro-2-methoxycarbonylhexanoic acid
CID 103973338
methyl 2-acetyloctadecanoate
CID 88766742
(6-azaniumyl-1,7-dimethoxy-1,7-dioxoheptan-2-yl)azanium
CID 59280329
dimethyl 2-(3-oxopentyl)propanedioate
CID 13315609
dimethyl 2-(3-propa-1,2-dienoxypropyl)propanedioate
CID 15437509
5-ethoxy-2-methoxycarbonylpentanoic acid
CID 103973323
dimethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethyl]propanedioate
CID 103972473
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
dimethyl 2-(3-methoxy-3-methylbutyl)propanedioate
CID 103023222
3-O-tert-butyl 1-O-methyl (2S)-2-(7-bromoheptyl)propanedioate
CID 129387790

Frequently Asked Questions

What is the IUPAC name of tetramethyl pentane-1,1,5,5-tetracarboxylate?
The IUPAC name of tetramethyl pentane-1,1,5,5-tetracarboxylate (CID 2266639) is tetramethyl pentane-1,1,5,5-tetracarboxylate.
What is the SMILES notation for tetramethyl pentane-1,1,5,5-tetracarboxylate?
The canonical SMILES for tetramethyl pentane-1,1,5,5-tetracarboxylate is COC(=O)C(CCCC(C(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl pentane-1,1,5,5-tetracarboxylate?
The InChIKey is OMHGFALCNDQVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O8/c1-18-10(14)8(11(15)19-2)6-5-7-9(12(16)20-3)13(17)21-4/h8-9H,5-7H2,1-4H3.
What are the key properties of tetramethyl pentane-1,1,5,5-tetracarboxylate?
tetramethyl pentane-1,1,5,5-tetracarboxylate has a molecular weight of 304.30 g/mol, XLogP of 0.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl pentane-1,1,5,5-tetracarboxylate is sourced from PubChem (CID 2266639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).