tert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate

C11H20O4 — CID 15383233

IUPACtert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate
SMILESCOCO[C@@H](C)/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O4/c1-9(14-8-13-5)6-7-10(12)15-11(2,3)4/h6-7,9H,8H2,1-5H3/b7-6+/t9-/m0/s1
InChIKeyVMEDZJLJDKUPLJ-UCUJLANTSA-N
MW216.28 g/mol
LogP1.89
Rot. Bonds5

About tert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate

tert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate (PubChem CID 15383233) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is tert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate
PubChem CID15383233
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nametert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate
SMILESCOCO[C@@H](C)/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O4/c1-9(14-8-13-5)6-7-10(12)15-11(2,3)4/h6-7,9H,8H2,1-5H3/b7-6+/t9-/m0/s1
InChIKeyVMEDZJLJDKUPLJ-UCUJLANTSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(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
(S,Z)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 11367648
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 2724857
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 2724857
tert-butyl (E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11107107
1,1-Dimethylethyl (2E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-propenoate
CID 14433549
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 5363635
Ethyl (R)-cis-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propenoate
CID 11052628
methyl (2E)-4-(acetyloxy)-2-pentenoate
CID 10725859
ethyl (E)-4-((ethoxycarbonyl)oxy)pent-2-enoate
CID 10856891
(5S,6S)-5,6-Dihydro-5-(methoxymethoxy)-6-methyl-2H-pyran-2-one
CID 10899137

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate?
The IUPAC name of tert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate (CID 15383233) is tert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate.
What is the SMILES notation for tert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate?
The canonical SMILES for tert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate is COCO[C@@H](C)/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate?
The InChIKey is VMEDZJLJDKUPLJ-UCUJLANTSA-N. The full InChI is InChI=1S/C11H20O4/c1-9(14-8-13-5)6-7-10(12)15-11(2,3)4/h6-7,9H,8H2,1-5H3/b7-6+/t9-/m0/s1.
What are the key properties of tert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate?
tert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,4S)-4-(methoxymethoxy)pent-2-enoate is sourced from PubChem (CID 15383233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).