4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate

C10H14O6 — CID 87295447

IUPAC4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OCOC=O
InChIInChI=1S/C10H14O6/c1-10(2,3)16-9(13)5-4-8(12)15-7-14-6-11/h4-6H,7H2,1-3H3/b5-4+
InChIKeyJIRMKTPPTDSHRG-SNAWJCMRSA-N
MW230.22 g/mol
LogP0.56
Rot. Bonds5

About 4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate

4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate (PubChem CID 87295447) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate
PubChem CID87295447
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OCOC=O
InChIInChI=1S/C10H14O6/c1-10(2,3)16-9(13)5-4-8(12)15-7-14-6-11/h4-6H,7H2,1-3H3/b5-4+
InChIKeyJIRMKTPPTDSHRG-SNAWJCMRSA-N
XLogP0.56
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
CID 7055993
4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate
CID 88503602
tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
tert-butyl (E)-4-aminooxybut-2-enoate
CID 19790226
tert-butyl (E)-5,5-difluorohex-2-enoate
CID 89148535
ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898
tert-butyl 4-iodobut-2-enoate
CID 86037302
tert-butyl 3-[(2-methylpropan-2-yl)oxy]prop-2-enoate
CID 74018986
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate (CID 87295447) is 4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate is CC(C)(C)OC(=O)/C=C/C(=O)OCOC=O.
What is the InChIKey of 4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate?
The InChIKey is JIRMKTPPTDSHRG-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H14O6/c1-10(2,3)16-9(13)5-4-8(12)15-7-14-6-11/h4-6H,7H2,1-3H3/b5-4+.
What are the key properties of 4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate?
4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate has a molecular weight of 230.22 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate is sourced from PubChem (CID 87295447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).