4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate

C12H18O4 — CID 14288674

IUPAC4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate
SMILESC=C/C=C(/CC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-6-7-9(11(14)15-5)8-10(13)16-12(2,3)4/h6-7H,1,8H2,2-5H3/b9-7-
InChIKeyFSGYXQBTAUKQRG-CLFYSBASSA-N
MW226.27 g/mol
LogP2.00
Rot. Bonds4

About 4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate

4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate (PubChem CID 14288674) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate
PubChem CID14288674
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate
SMILESC=C/C=C(/CC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-6-7-9(11(14)15-5)8-10(13)16-12(2,3)4/h6-7H,1,8H2,2-5H3/b9-7-
InChIKeyFSGYXQBTAUKQRG-CLFYSBASSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate
CID 101448567
4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate
CID 67485532
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
tert-butyl 3-oxo-3-(phosphanylamino)propanoate
CID 139519590
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate
CID 154986813
ditert-butyl pentanedioate
CID 3016405
tert-butyl 2-(pent-4-enylamino)acetate
CID 86171439
tert-butyl 3-methoxycarbonyloxypent-4-enoate
CID 10944257
tert-butyl (6E)-nona-6,8-dienoate
CID 10081858
azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
CID 11658375
tert-butyl 2-cyanopenta-2,4-dienoate
CID 57006848

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate (CID 14288674) is 4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate is C=C/C=C(/CC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate?
The InChIKey is FSGYXQBTAUKQRG-CLFYSBASSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-7-9(11(14)15-5)8-10(13)16-12(2,3)4/h6-7H,1,8H2,2-5H3/b9-7-.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate?
4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate has a molecular weight of 226.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2Z)-2-prop-2-enylidenebutanedioate is sourced from PubChem (CID 14288674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).