2-bromobutyl 2-propoxyacetate

C9H17BrO3 — CID 164663854

IUPAC2-bromobutyl 2-propoxyacetate
SMILESCCCOCC(=O)OCC(Br)CC
InChIInChI=1S/C9H17BrO3/c1-3-5-12-7-9(11)13-6-8(10)4-2/h8H,3-7H2,1-2H3
InChIKeyFWOQPDHYIOKMOA-UHFFFAOYSA-N
MW253.14 g/mol
LogP2.13
Rot. Bonds7

About 2-bromobutyl 2-propoxyacetate

2-bromobutyl 2-propoxyacetate (PubChem CID 164663854) has the molecular formula C9H17BrO3 and a molecular weight of 253.14 g/mol. Its IUPAC name is 2-bromobutyl 2-propoxyacetate.

Molecular Properties

Compound Name2-bromobutyl 2-propoxyacetate
PubChem CID164663854
Molecular FormulaC9H17BrO3
Molecular Weight253.14 g/mol
Exact Mass252.04
IUPAC Name2-bromobutyl 2-propoxyacetate
SMILESCCCOCC(=O)OCC(Br)CC
InChIInChI=1S/C9H17BrO3/c1-3-5-12-7-9(11)13-6-8(10)4-2/h8H,3-7H2,1-2H3
InChIKeyFWOQPDHYIOKMOA-UHFFFAOYSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-bromobutyl] acetate
CID 12597024
[(2R)-2-bromobutyl] acetate
CID 91998808
butyl 2-(2-propoxyethoxy)acetate
CID 63684669
2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate
CID 134509528
4-amino-1-propoxyhexan-2-one
CID 116609105
1-amino-3-propoxypropan-2-one
CID 116548438
3-[2-(3-methylbutoxy)acetyl]oxypropyl 2-(3-methylbutoxy)acetate
CID 174375629
hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate
CID 91691613
butyl 2-[2-(2-methylpropoxy)ethoxy]acetate
CID 106446661
ethyl 2-butoxyacetate
CID 14419651
butyl 2-[2-[2-(2-butoxy-2-oxoethoxy)ethoxy]ethoxy]acetate
CID 18318669
2-methylpropyl 2-ethoxyacetate
CID 45108349

Frequently Asked Questions

What is the IUPAC name of 2-bromobutyl 2-propoxyacetate?
The IUPAC name of 2-bromobutyl 2-propoxyacetate (CID 164663854) is 2-bromobutyl 2-propoxyacetate.
What is the SMILES notation for 2-bromobutyl 2-propoxyacetate?
The canonical SMILES for 2-bromobutyl 2-propoxyacetate is CCCOCC(=O)OCC(Br)CC.
What is the InChIKey of 2-bromobutyl 2-propoxyacetate?
The InChIKey is FWOQPDHYIOKMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3/c1-3-5-12-7-9(11)13-6-8(10)4-2/h8H,3-7H2,1-2H3.
What are the key properties of 2-bromobutyl 2-propoxyacetate?
2-bromobutyl 2-propoxyacetate has a molecular weight of 253.14 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobutyl 2-propoxyacetate is sourced from PubChem (CID 164663854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).