triethyl 2-oxopentane-1,1,5-tricarboxylate

C14H22O7 — CID 15721152

IUPACtriethyl 2-oxopentane-1,1,5-tricarboxylate
SMILESCCOC(=O)CCCC(=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O7/c1-4-19-11(16)9-7-8-10(15)12(13(17)20-5-2)14(18)21-6-3/h12H,4-9H2,1-3H3
InChIKeyMYXFHBONPZSSMM-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.03
Rot. Bonds10

About triethyl 2-oxopentane-1,1,5-tricarboxylate

triethyl 2-oxopentane-1,1,5-tricarboxylate (PubChem CID 15721152) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is triethyl 2-oxopentane-1,1,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2-oxopentane-1,1,5-tricarboxylate
PubChem CID15721152
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Nametriethyl 2-oxopentane-1,1,5-tricarboxylate
SMILESCCOC(=O)CCCC(=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O7/c1-4-19-11(16)9-7-8-10(15)12(13(17)20-5-2)14(18)21-6-3/h12H,4-9H2,1-3H3
InChIKeyMYXFHBONPZSSMM-UHFFFAOYSA-N
XLogP1.03
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.03
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'}

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Related Compounds

diethyl 2-hexanoylpropanedioate
CID 11065103
diethyl 2-methyl-3-oxoheptanedioate
CID 121013534
ethyl 7,7-dihydroxy-6-oxoheptanoate
CID 11844839
diethyl 2-butanoylpropanedioate
CID 13467795
diethyl hexanedioate
CID 160747628
diethyl icosanedioate
CID 5058538
6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid
CID 131853764
ethyl (5R)-5-hydroxynonanoate
CID 118890324
ethyl hexanoate;rhodium
CID 87383837
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl hexanoate;nickel(2+)
CID 162067155
5-ethoxy-5-oxopentaneperoxoic acid
CID 15430781

Frequently Asked Questions

What is the IUPAC name of triethyl 2-oxopentane-1,1,5-tricarboxylate?
The IUPAC name of triethyl 2-oxopentane-1,1,5-tricarboxylate (CID 15721152) is triethyl 2-oxopentane-1,1,5-tricarboxylate.
What is the SMILES notation for triethyl 2-oxopentane-1,1,5-tricarboxylate?
The canonical SMILES for triethyl 2-oxopentane-1,1,5-tricarboxylate is CCOC(=O)CCCC(=O)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 2-oxopentane-1,1,5-tricarboxylate?
The InChIKey is MYXFHBONPZSSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7/c1-4-19-11(16)9-7-8-10(15)12(13(17)20-5-2)14(18)21-6-3/h12H,4-9H2,1-3H3.
What are the key properties of triethyl 2-oxopentane-1,1,5-tricarboxylate?
triethyl 2-oxopentane-1,1,5-tricarboxylate has a molecular weight of 302.32 g/mol, XLogP of 1.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2-oxopentane-1,1,5-tricarboxylate is sourced from PubChem (CID 15721152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).