4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate

C15H20O5 — CID 67485532

IUPAC4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate
SMILESCOC(=O)/C(=C/c1ccc(C)o1)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H20O5/c1-10-6-7-12(19-10)8-11(14(17)18-5)9-13(16)20-15(2,3)4/h6-8H,9H2,1-5H3/b11-8+
InChIKeyKAZNGQHACQBHKG-DHZHZOJOSA-N
MW280.32 g/mol
LogP2.88
Rot. Bonds4

About 4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate

4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate (PubChem CID 67485532) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate
PubChem CID67485532
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate
SMILESCOC(=O)/C(=C/c1ccc(C)o1)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H20O5/c1-10-6-7-12(19-10)8-11(14(17)18-5)9-13(16)20-15(2,3)4/h6-8H,9H2,1-5H3/b11-8+
InChIKeyKAZNGQHACQBHKG-DHZHZOJOSA-N
XLogP2.88
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid
CID 67133424
methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate
CID 23274063
4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate
CID 14288674
dimethyl (2E)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]butanedioate
CID 82581311
methyl 2-benzamido-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2874468
methyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
CID 171984511
tert-butyl 3-[1-(5-methylfuran-2-yl)ethylamino]propanoate
CID 103785992
(E)-N-[2,2-dimethyl-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2165350
tert-butyl 2-[[3-methyl-3-(5-methylfuran-2-yl)butyl]amino]acetate
CID 143958785
propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 72595600
prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 76862594
4-O-tert-butyl 1-O-ethyl (2Z)-2-[(3-chloro-2-fluorophenyl)methylidene]butanedioate
CID 156833571

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate (CID 67485532) is 4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate is COC(=O)/C(=C/c1ccc(C)o1)CC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate?
The InChIKey is KAZNGQHACQBHKG-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H20O5/c1-10-6-7-12(19-10)8-11(14(17)18-5)9-13(16)20-15(2,3)4/h6-8H,9H2,1-5H3/b11-8+.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate?
4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate has a molecular weight of 280.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate is sourced from PubChem (CID 67485532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).