(4-bromo-4-methyl-3-oxopentyl) prop-2-enoate

C9H13BrO3 — CID 154016726

IUPAC(4-bromo-4-methyl-3-oxopentyl) prop-2-enoate
SMILESC=CC(=O)OCCC(=O)C(C)(C)Br
InChIInChI=1S/C9H13BrO3/c1-4-8(12)13-6-5-7(11)9(2,3)10/h4H,1,5-6H2,2-3H3
InChIKeyVOFOTBQKHJHVDJ-UHFFFAOYSA-N
MW249.10 g/mol
LogP1.85
Rot. Bonds5

About (4-bromo-4-methyl-3-oxopentyl) prop-2-enoate

(4-bromo-4-methyl-3-oxopentyl) prop-2-enoate (PubChem CID 154016726) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is (4-bromo-4-methyl-3-oxopentyl) prop-2-enoate.

Molecular Properties

Compound Name(4-bromo-4-methyl-3-oxopentyl) prop-2-enoate
PubChem CID154016726
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Name(4-bromo-4-methyl-3-oxopentyl) prop-2-enoate
SMILESC=CC(=O)OCCC(=O)C(C)(C)Br
InChIInChI=1S/C9H13BrO3/c1-4-8(12)13-6-5-7(11)9(2,3)10/h4H,1,5-6H2,2-3H3
InChIKeyVOFOTBQKHJHVDJ-UHFFFAOYSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 3-prop-2-enoyloxypropanoate
CID 14496497
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
ethyl 3-prop-2-enoyloxypropanoate
CID 14496496
3,3-difluorobutyl prop-2-enoate
CID 139844098
3-prop-2-enoyloxypropanoate;zirconium(4+)
CID 172701120
2,3-bis(2-prop-2-enoyloxyethyl)but-2-enedioic acid
CID 54300292
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
2-(2-prop-2-enoyloxyethyl)but-2-enoic acid
CID 91538853
tert-butyl 4-prop-2-enoyloxybutanoate
CID 150138200
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
ethenoxyethene;propyl prop-2-enoate
CID 174744389
[5-(tert-butylamino)-5-oxopentyl] prop-2-enoate
CID 59532918

Frequently Asked Questions

What is the IUPAC name of (4-bromo-4-methyl-3-oxopentyl) prop-2-enoate?
The IUPAC name of (4-bromo-4-methyl-3-oxopentyl) prop-2-enoate (CID 154016726) is (4-bromo-4-methyl-3-oxopentyl) prop-2-enoate.
What is the SMILES notation for (4-bromo-4-methyl-3-oxopentyl) prop-2-enoate?
The canonical SMILES for (4-bromo-4-methyl-3-oxopentyl) prop-2-enoate is C=CC(=O)OCCC(=O)C(C)(C)Br.
What is the InChIKey of (4-bromo-4-methyl-3-oxopentyl) prop-2-enoate?
The InChIKey is VOFOTBQKHJHVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-4-8(12)13-6-5-7(11)9(2,3)10/h4H,1,5-6H2,2-3H3.
What are the key properties of (4-bromo-4-methyl-3-oxopentyl) prop-2-enoate?
(4-bromo-4-methyl-3-oxopentyl) prop-2-enoate has a molecular weight of 249.10 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-4-methyl-3-oxopentyl) prop-2-enoate is sourced from PubChem (CID 154016726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).