methyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C10H15BrO4 — CID 11311995

IUPACmethyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1OC(C)(C)O[C@@H]1CBr
InChIInChI=1S/C10H15BrO4/c1-10(2)14-7(8(6-11)15-10)4-5-9(12)13-3/h4-5,7-8H,6H2,1-3H3/b5-4+/t7-,8-/m1/s1
InChIKeyDKJJSQVPGSDQQI-IVZJMYDKSA-N
MW279.13 g/mol
LogP1.63
Rot. Bonds3

About methyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

methyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 11311995) has the molecular formula C10H15BrO4 and a molecular weight of 279.13 g/mol. Its IUPAC name is methyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID11311995
Molecular FormulaC10H15BrO4
Molecular Weight279.13 g/mol
Exact Mass278.02
IUPAC Namemethyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@H]1OC(C)(C)O[C@@H]1CBr
InChIInChI=1S/C10H15BrO4/c1-10(2)14-7(8(6-11)15-10)4-5-9(12)13-3/h4-5,7-8H,6H2,1-3H3/b5-4+/t7-,8-/m1/s1
InChIKeyDKJJSQVPGSDQQI-IVZJMYDKSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 51.63
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'}

Analyze methyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate with MolForge

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Related Compounds

3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 23563702
(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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 11311995) is methyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is COC(=O)/C=C/[C@H]1OC(C)(C)O[C@@H]1CBr.
What is the InChIKey of methyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is DKJJSQVPGSDQQI-IVZJMYDKSA-N. The full InChI is InChI=1S/C10H15BrO4/c1-10(2)14-7(8(6-11)15-10)4-5-9(12)13-3/h4-5,7-8H,6H2,1-3H3/b5-4+/t7-,8-/m1/s1.
What are the key properties of methyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
methyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 279.13 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 11311995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).