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

C11H17BrO4 — CID 134890030

IUPACethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CC1(CBr)OCCCO1
InChIInChI=1S/C11H17BrO4/c1-2-14-10(13)5-3-6-11(9-12)15-7-4-8-16-11/h3,5H,2,4,6-9H2,1H3/b5-3+
InChIKeyOETSAPNDUJYVOL-HWKANZROSA-N
MW293.16 g/mol
LogP2.02
Rot. Bonds5

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

ethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate (PubChem CID 134890030) has the molecular formula C11H17BrO4 and a molecular weight of 293.16 g/mol. Its IUPAC name is ethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate
PubChem CID134890030
Molecular FormulaC11H17BrO4
Molecular Weight293.16 g/mol
Exact Mass292.03
IUPAC Nameethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CC1(CBr)OCCCO1
InChIInChI=1S/C11H17BrO4/c1-2-14-10(13)5-3-6-11(9-12)15-7-4-8-16-11/h3,5H,2,4,6-9H2,1H3/b5-3+
InChIKeyOETSAPNDUJYVOL-HWKANZROSA-N
XLogP2.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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'}

Analyze ethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate
CID 16724575
methyl (E)-4-[2-(bromomethyl)-1,3-dioxolan-2-yl]but-2-enoate
CID 15327475
ethyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate
CID 89878109
ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]prop-2-enoate
CID 123537962
ethyl (E)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate
CID 10560575
methyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate
CID 10967874
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
ethyl (Z)-3-(2,2-dimethyl-1,3-dioxan-5-yl)prop-2-enoate
CID 16663499

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate (CID 134890030) is ethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate is CCOC(=O)/C=C/CC1(CBr)OCCCO1.
What is the InChIKey of ethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate?
The InChIKey is OETSAPNDUJYVOL-HWKANZROSA-N. The full InChI is InChI=1S/C11H17BrO4/c1-2-14-10(13)5-3-6-11(9-12)15-7-4-8-16-11/h3,5H,2,4,6-9H2,1H3/b5-3+.
What are the key properties of ethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate?
ethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate has a molecular weight of 293.16 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-(bromomethyl)-1,3-dioxan-2-yl]but-2-enoate is sourced from PubChem (CID 134890030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).