methyl 2-bromo-4-butoxybutanoate

C9H17BrO3 — CID 21468873

IUPACmethyl 2-bromo-4-butoxybutanoate
SMILESCCCCOCCC(Br)C(=O)OC
InChIInChI=1S/C9H17BrO3/c1-3-4-6-13-7-5-8(10)9(11)12-2/h8H,3-7H2,1-2H3
InChIKeyCYCCEUIBBMNJSK-UHFFFAOYSA-N
MW253.14 g/mol
LogP2.13
Rot. Bonds7

About methyl 2-bromo-4-butoxybutanoate

methyl 2-bromo-4-butoxybutanoate (PubChem CID 21468873) has the molecular formula C9H17BrO3 and a molecular weight of 253.14 g/mol. Its IUPAC name is methyl 2-bromo-4-butoxybutanoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-butoxybutanoate
PubChem CID21468873
Molecular FormulaC9H17BrO3
Molecular Weight253.14 g/mol
Exact Mass252.04
IUPAC Namemethyl 2-bromo-4-butoxybutanoate
SMILESCCCCOCCC(Br)C(=O)OC
InChIInChI=1S/C9H17BrO3/c1-3-4-6-13-7-5-8(10)9(11)12-2/h8H,3-7H2,1-2H3
InChIKeyCYCCEUIBBMNJSK-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

methyl (2S)-2-bromotetradecanoate
CID 95858647
methyl 2-amino-4-heptoxybutanoate
CID 63039834
methyl 2-bromo-5-methoxypentanoate
CID 130430198
methyl (2R,3S)-2,3-dibromononanoate
CID 134966243
methyl 2-[2-[2-(2-butoxyethoxy)ethoxy]ethylamino]propanoate
CID 104561977
methyl (2R)-2-(2-butoxyethoxy)propanoate
CID 103337806
methyl (2R)-3-butoxy-2-methylpropanoate
CID 88918019
2-amino-4-[2-(2-butoxyethoxy)ethoxy]butanoic acid
CID 104563512
2-amino-4-(2-butoxyethoxy)butanoic acid
CID 63040016
ethyl 2-amino-4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 104563527
methyl 4-hexoxy-2-(propan-2-ylamino)butanoate
CID 55145691
1-butoxybutane;propan-2-one
CID 18424800

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-butoxybutanoate?
The IUPAC name of methyl 2-bromo-4-butoxybutanoate (CID 21468873) is methyl 2-bromo-4-butoxybutanoate.
What is the SMILES notation for methyl 2-bromo-4-butoxybutanoate?
The canonical SMILES for methyl 2-bromo-4-butoxybutanoate is CCCCOCCC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-4-butoxybutanoate?
The InChIKey is CYCCEUIBBMNJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3/c1-3-4-6-13-7-5-8(10)9(11)12-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 2-bromo-4-butoxybutanoate?
methyl 2-bromo-4-butoxybutanoate 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 methyl 2-bromo-4-butoxybutanoate is sourced from PubChem (CID 21468873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).