methyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate

C9H13BrO4 — CID 15327475

IUPACmethyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate
SMILESCOC(=O)/C=C/CC1(CBr)OCCO1
InChIInChI=1S/C9H13BrO4/c1-12-8(11)3-2-4-9(7-10)13-5-6-14-9/h2-3H,4-7H2,1H3/b3-2+
InChIKeyAQMGYKZHZCGKKG-NSCUHMNNSA-N
MW265.10 g/mol
LogP1.24
Rot. Bonds4

About methyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate

methyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate (PubChem CID 15327475) has the molecular formula C9H13BrO4 and a molecular weight of 265.10 g/mol. Its IUPAC name is methyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate
PubChem CID15327475
Molecular FormulaC9H13BrO4
Molecular Weight265.10 g/mol
Exact Mass264.00
IUPAC Namemethyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate
SMILESCOC(=O)/C=C/CC1(CBr)OCCO1
InChIInChI=1S/C9H13BrO4/c1-12-8(11)3-2-4-9(7-10)13-5-6-14-9/h2-3H,4-7H2,1H3/b3-2+
InChIKeyAQMGYKZHZCGKKG-NSCUHMNNSA-N
XLogP1.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 51.24
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
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
Methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoate
CID 6368476
Ethyl (R)-cis-3-(2,2-dimethyl-1,3-dioxolan-4-yl)propenoate
CID 11052628

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate (CID 15327475) is methyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate is COC(=O)/C=C/CC1(CBr)OCCO1.
What is the InChIKey of methyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate?
The InChIKey is AQMGYKZHZCGKKG-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H13BrO4/c1-12-8(11)3-2-4-9(7-10)13-5-6-14-9/h2-3H,4-7H2,1H3/b3-2+.
What are the key properties of methyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate?
methyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate has a molecular weight of 265.10 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate is sourced from PubChem (CID 15327475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).