ethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C14H20O4 — CID 134967302

IUPACethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESC#CCC[C@@H]1OC(C)(C)O[C@H]1/C=C/C(=O)OCC
InChIInChI=1S/C14H20O4/c1-5-7-8-11-12(18-14(3,4)17-11)9-10-13(15)16-6-2/h1,9-12H,6-8H2,2-4H3/b10-9+/t11-,12-/m0/s1
InChIKeyNZPQWJXIRUIOEG-GSGCRYEPSA-N
MW252.31 g/mol
LogP2.04
Rot. Bonds5

About ethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

ethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 134967302) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID134967302
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESC#CCC[C@@H]1OC(C)(C)O[C@H]1/C=C/C(=O)OCC
InChIInChI=1S/C14H20O4/c1-5-7-8-11-12(18-14(3,4)17-11)9-10-13(15)16-6-2/h1,9-12H,6-8H2,2-4H3/b10-9+/t11-,12-/m0/s1
InChIKeyNZPQWJXIRUIOEG-GSGCRYEPSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate with MolForge

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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 (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 2724857
ethyl (E)-3-[5-[(E)-3-ethoxy-3-oxo-prop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 5468983
ethyl (E)-3-[(2R,3S)-2-(fluoromethyl)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 101896387
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
ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 12066275
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 121016048

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 134967302) is ethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is C#CCC[C@@H]1OC(C)(C)O[C@H]1/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is NZPQWJXIRUIOEG-GSGCRYEPSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-7-8-11-12(18-14(3,4)17-11)9-10-13(15)16-6-2/h1,9-12H,6-8H2,2-4H3/b10-9+/t11-,12-/m0/s1.
What are the key properties of ethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
ethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 134967302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).