ethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C11H17BrO4 — CID 11098348

IUPACethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@H]1OC(C)(C)O[C@H]1CBr
InChIInChI=1S/C11H17BrO4/c1-4-14-10(13)6-5-8-9(7-12)16-11(2,3)15-8/h5-6,8-9H,4,7H2,1-3H3/b6-5-/t8-,9+/m1/s1
InChIKeyWKVAHZKCSCVISP-CDLGPUQVSA-N
MW293.16 g/mol
LogP2.02
Rot. Bonds4

About ethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

ethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 11098348) has the molecular formula C11H17BrO4 and a molecular weight of 293.16 g/mol. Its IUPAC name is ethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID11098348
Molecular FormulaC11H17BrO4
Molecular Weight293.16 g/mol
Exact Mass292.03
IUPAC Nameethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@H]1OC(C)(C)O[C@H]1CBr
InChIInChI=1S/C11H17BrO4/c1-4-14-10(13)6-5-8-9(7-12)16-11(2,3)15-8/h5-6,8-9H,4,7H2,1-3H3/b6-5-/t8-,9+/m1/s1
InChIKeyWKVAHZKCSCVISP-CDLGPUQVSA-N
XLogP2.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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
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
CID 11367648
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
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 (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 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 5363635
methyl (Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoate
CID 5363642

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 11098348) is ethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CCOC(=O)/C=C\[C@H]1OC(C)(C)O[C@H]1CBr.
What is the InChIKey of ethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is WKVAHZKCSCVISP-CDLGPUQVSA-N. The full InChI is InChI=1S/C11H17BrO4/c1-4-14-10(13)6-5-8-9(7-12)16-11(2,3)15-8/h5-6,8-9H,4,7H2,1-3H3/b6-5-/t8-,9+/m1/s1.
What are the key properties of ethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
ethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 293.16 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 11098348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).