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

C11H18O4 — CID 10976818

IUPACethyl (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C11H18O4/c1-5-13-10(12)7-6-9-8(2)14-11(3,4)15-9/h6-9H,5H2,1-4H3/b7-6+/t8-,9-/m0/s1
InChIKeyVGTQJPOZNSKQMW-YKAJXJTPSA-N
MW214.26 g/mol
LogP1.65
Rot. Bonds3

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

ethyl (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 10976818) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID10976818
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C11H18O4/c1-5-13-10(12)7-6-9-8(2)14-11(3,4)15-9/h6-9H,5H2,1-4H3/b7-6+/t8-,9-/m0/s1
InChIKeyVGTQJPOZNSKQMW-YKAJXJTPSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Homaxinolide C
CID 11301115
Homaxinolide B
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3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
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[(2S,3R,6R)-2-methyl-6-propoxy-3,6-dihydro-2H-pyran-3-yl] acetate
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Phomalactone acetate
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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
CID 162968649
(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
(5S)-5-(Acetyloxymethyl)-5H-furan-2-one
CID 10898935
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 10921229
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CID 11367648

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 10976818) is ethyl (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1OC(C)(C)O[C@H]1C.
What is the InChIKey of ethyl (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is VGTQJPOZNSKQMW-YKAJXJTPSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-13-10(12)7-6-9-8(2)14-11(3,4)15-9/h6-9H,5H2,1-4H3/b7-6+/t8-,9-/m0/s1.
What are the key properties of ethyl (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
ethyl (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.65, 3 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)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 10976818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).