triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate

C14H20O6 — CID 134964297

IUPACtriethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate
SMILESCCOC(=O)C1=CC(C(=O)OCC)(C(=O)OCC)[C@@H]1C
InChIInChI=1S/C14H20O6/c1-5-18-11(15)10-8-14(9(10)4,12(16)19-6-2)13(17)20-7-3/h8-9H,5-7H2,1-4H3/t9-/m1/s1
InChIKeyITYUXNKPUZQQSY-SECBINFHSA-N
MW284.31 g/mol
LogP1.24
Rot. Bonds6

About triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate

triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate (PubChem CID 134964297) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate
PubChem CID134964297
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Nametriethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate
SMILESCCOC(=O)C1=CC(C(=O)OCC)(C(=O)OCC)[C@@H]1C
InChIInChI=1S/C14H20O6/c1-5-18-11(15)10-8-14(9(10)4,12(16)19-6-2)13(17)20-7-3/h8-9H,5-7H2,1-4H3/t9-/m1/s1
InChIKeyITYUXNKPUZQQSY-SECBINFHSA-N
XLogP1.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.24
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

methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate
CID 162903426
Triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate
CID 91114900
triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate
CID 134979806
diethyl 2-[(1R,4S)-4-methoxycarbonylcyclobut-2-en-1-yl]-2-methylpropanedioate
CID 135041246
1-O-ethyl 3-O-methyl (3R)-cyclobutene-1,3-dicarboxylate
CID 135075371
3-O,3-O-diethyl 5-O-methyl (6E,8E)-deca-1,6,8-triene-3,3,5-tricarboxylate
CID 10315075
1-O-ethyl 5-O-methyl (4Z)-4-ethylidene-2-methylpentanedioate
CID 11564753
2-Ethoxycarbonyl-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]hept-4-enoic acid
CID 91207203
2,4-Bis(ethoxycarbonyl)-2-methylhept-4-enoic acid
CID 173287784
2,4-Bis(ethoxycarbonyl)-2-ethylhept-4-enoic acid
CID 173287788
dimethyl 2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate
CID 10036711
(E)-2-ethoxycarbonyl-4-methoxycarbonylhex-4-enoic acid
CID 10083169

Frequently Asked Questions

What is the IUPAC name of triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate?
The IUPAC name of triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate (CID 134964297) is triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate.
What is the SMILES notation for triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate?
The canonical SMILES for triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate is CCOC(=O)C1=CC(C(=O)OCC)(C(=O)OCC)[C@@H]1C.
What is the InChIKey of triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate?
The InChIKey is ITYUXNKPUZQQSY-SECBINFHSA-N. The full InChI is InChI=1S/C14H20O6/c1-5-18-11(15)10-8-14(9(10)4,12(16)19-6-2)13(17)20-7-3/h8-9H,5-7H2,1-4H3/t9-/m1/s1.
What are the key properties of triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate?
triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate is sourced from PubChem (CID 134964297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).