tert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate

C19H30O6 — CID 42604325

IUPACtert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CC1(C/C=C/C(=O)OC(C)(C)C)OCCO1
InChIInChI=1S/C19H30O6/c1-17(2,3)24-15(20)9-7-11-19(22-13-14-23-19)12-8-10-16(21)25-18(4,5)6/h7-10H,11-14H2,1-6H3/b9-7+,10-8+
InChIKeyVZABBKGYEJMKCL-FIFLTTCUSA-N
MW354.44 g/mol
LogP3.31
Rot. Bonds6

About tert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate

tert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate (PubChem CID 42604325) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is tert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate
PubChem CID42604325
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Nametert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CC1(C/C=C/C(=O)OC(C)(C)C)OCCO1
InChIInChI=1S/C19H30O6/c1-17(2,3)24-15(20)9-7-11-19(22-13-14-23-19)12-8-10-16(21)25-18(4,5)6/h7-10H,11-14H2,1-6H3/b9-7+,10-8+
InChIKeyVZABBKGYEJMKCL-FIFLTTCUSA-N
XLogP3.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Homaxinolide C
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Homaxinolide B
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(5S)-5-methoxy-5-[(11E)-tetradeca-2,5,8,11-tetraenyl]furan-2-one
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(5R)-5-methoxy-5-tetradeca-2,5,8,11-tetraenylfuran-2-one
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(S,E)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 6364657
Ethyl (R)-(-)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 7269394
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 10921229
(S,Z)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
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ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-cis-2-propenoate
CID 10012651

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate?
The IUPAC name of tert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate (CID 42604325) is tert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate?
The canonical SMILES for tert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate is CC(C)(C)OC(=O)/C=C/CC1(C/C=C/C(=O)OC(C)(C)C)OCCO1.
What is the InChIKey of tert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate?
The InChIKey is VZABBKGYEJMKCL-FIFLTTCUSA-N. The full InChI is InChI=1S/C19H30O6/c1-17(2,3)24-15(20)9-7-11-19(22-13-14-23-19)12-8-10-16(21)25-18(4,5)6/h7-10H,11-14H2,1-6H3/b9-7+,10-8+.
What are the key properties of tert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate?
tert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate has a molecular weight of 354.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-1,3-dioxolan-2-yl]but-2-enoate is sourced from PubChem (CID 42604325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).