4-(bromomethyl)-5-butyl-1,3-dioxol-2-one

C8H11BrO3 — CID 21289548

IUPAC4-(bromomethyl)-5-butyl-1,3-dioxol-2-one
SMILESCCCCc1oc(=O)oc1CBr
InChIInChI=1S/C8H11BrO3/c1-2-3-4-6-7(5-9)12-8(10)11-6/h2-5H2,1H3
InChIKeyCZOQTWCKVPZZJI-UHFFFAOYSA-N
MW235.08 g/mol
LogP2.47
Rot. Bonds4

About 4-(bromomethyl)-5-butyl-1,3-dioxol-2-one

4-(bromomethyl)-5-butyl-1,3-dioxol-2-one (PubChem CID 21289548) has the molecular formula C8H11BrO3 and a molecular weight of 235.08 g/mol. Its IUPAC name is 4-(bromomethyl)-5-butyl-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-5-butyl-1,3-dioxol-2-one
PubChem CID21289548
Molecular FormulaC8H11BrO3
Molecular Weight235.08 g/mol
Exact Mass233.99
IUPAC Name4-(bromomethyl)-5-butyl-1,3-dioxol-2-one
SMILESCCCCc1oc(=O)oc1CBr
InChIInChI=1S/C8H11BrO3/c1-2-3-4-6-7(5-9)12-8(10)11-6/h2-5H2,1H3
InChIKeyCZOQTWCKVPZZJI-UHFFFAOYSA-N
XLogP2.47
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

CID 10793855
CID 10793855
4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one
CID 166842506
6-butyl-5-(3-oxobutyl)pyran-2-one
CID 164686511
4-(2-butyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one
CID 167233676
4-(2-ethyl-2-methylhexyl)-5-methyl-1,3-dioxol-2-one
CID 134243324
2-butyl-3-methylchromen-4-one
CID 174299593
2-butyl-3-hydroxy-5-methoxy-6-methylpyran-4-one
CID 10536505
2-butyl-3-hydroxypyran-4-one
CID 3014330
2,5-dibutylfuran-3-carbaldehyde
CID 135080458
methyl-(3,4,5-tributylfuran-2-yl)tin
CID 141018641
4,5-dibutyl-3H-1,3-oxazole-2-thione
CID 54448190
(5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione
CID 23425978

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-butyl-1,3-dioxol-2-one?
The IUPAC name of 4-(bromomethyl)-5-butyl-1,3-dioxol-2-one (CID 21289548) is 4-(bromomethyl)-5-butyl-1,3-dioxol-2-one.
What is the SMILES notation for 4-(bromomethyl)-5-butyl-1,3-dioxol-2-one?
The canonical SMILES for 4-(bromomethyl)-5-butyl-1,3-dioxol-2-one is CCCCc1oc(=O)oc1CBr.
What is the InChIKey of 4-(bromomethyl)-5-butyl-1,3-dioxol-2-one?
The InChIKey is CZOQTWCKVPZZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO3/c1-2-3-4-6-7(5-9)12-8(10)11-6/h2-5H2,1H3.
What are the key properties of 4-(bromomethyl)-5-butyl-1,3-dioxol-2-one?
4-(bromomethyl)-5-butyl-1,3-dioxol-2-one has a molecular weight of 235.08 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-butyl-1,3-dioxol-2-one is sourced from PubChem (CID 21289548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).