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

C10H15BrO4 — CID 10967874

IUPACmethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate
SMILESCOC(=O)/C=C/CC1(CBr)OCCCO1
InChIInChI=1S/C10H15BrO4/c1-13-9(12)4-2-5-10(8-11)14-6-3-7-15-10/h2,4H,3,5-8H2,1H3/b4-2+
InChIKeyLQIARMBMCZYDCZ-DUXPYHPUSA-N
MW279.13 g/mol
LogP1.63
Rot. Bonds4

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

methyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate (PubChem CID 10967874) has the molecular formula C10H15BrO4 and a molecular weight of 279.13 g/mol. Its IUPAC name is methyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate
PubChem CID10967874
Molecular FormulaC10H15BrO4
Molecular Weight279.13 g/mol
Exact Mass278.02
IUPAC Namemethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate
SMILESCOC(=O)/C=C/CC1(CBr)OCCCO1
InChIInChI=1S/C10H15BrO4/c1-13-9(12)4-2-5-10(8-11)14-6-3-7-15-10/h2,4H,3,5-8H2,1H3/b4-2+
InChIKeyLQIARMBMCZYDCZ-DUXPYHPUSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate
CID 16724575
ethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate
CID 134890030
methyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate
CID 15327475
ethyl (E)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11044560
methyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-2-enoate
CID 11052634
ethyl (Z)-6-bromo-5,5-diethoxyhex-2-enoate
CID 11077745
ethyl (Z)-3-[(4R,5R)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11098348
methyl (E)-3-[(4R,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11311995
2-(2-bromo-1,1-diethoxyethyl)-2H-furan-5-one
CID 86240074
methyl (E)-6-bromo-5,5-diethoxyhex-2-enoate
CID 100986934
methyl (Z)-3-[(4S,5S)-5-(bromomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 101232621

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate (CID 10967874) is methyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate is COC(=O)/C=C/CC1(CBr)OCCCO1.
What is the InChIKey of methyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate?
The InChIKey is LQIARMBMCZYDCZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H15BrO4/c1-13-9(12)4-2-5-10(8-11)14-6-3-7-15-10/h2,4H,3,5-8H2,1H3/b4-2+.
What are the key properties of methyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate?
methyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate has a molecular weight of 279.13 g/mol, XLogP of 1.63, 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-dioxan-2-yl]but-2-enoate is sourced from PubChem (CID 10967874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).