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

C10H15BrO4 — CID 101232621

IUPACmethyl (Z)-3-[(4S,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+/m0/s1
InChIKeyDKJJSQVPGSDQQI-GBSWACPJSA-N
MW279.13 g/mol
LogP1.63
Rot. Bonds3

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

methyl (Z)-3-[(4S,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 101232621) has the molecular formula C10H15BrO4 and a molecular weight of 279.13 g/mol. Its IUPAC name is methyl (Z)-3-[(4S,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(4S,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID101232621
Molecular FormulaC10H15BrO4
Molecular Weight279.13 g/mol
Exact Mass278.02
IUPAC Namemethyl (Z)-3-[(4S,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+/m0/s1
InChIKeyDKJJSQVPGSDQQI-GBSWACPJSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(4S,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[(4S,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 101232621) is methyl (Z)-3-[(4S,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(4S,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(4S,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 (Z)-3-[(4S,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is DKJJSQVPGSDQQI-GBSWACPJSA-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+/m0/s1.
What are the key properties of methyl (Z)-3-[(4S,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
methyl (Z)-3-[(4S,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 (Z)-3-[(4S,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 101232621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).