1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one

C15H29BrO4 — CID 106798945

IUPAC1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one
SMILESCCCCOCCOCCOCCCC(=O)CCCBr
InChIInChI=1S/C15H29BrO4/c1-2-3-9-18-11-13-20-14-12-19-10-5-7-15(17)6-4-8-16/h2-14H2,1H3
InChIKeyDROOUWQSKBUUJL-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.36
Rot. Bonds16

About 1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one

1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one (PubChem CID 106798945) has the molecular formula C15H29BrO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one.

Molecular Properties

Compound Name1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one
PubChem CID106798945
Molecular FormulaC15H29BrO4
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one
SMILESCCCCOCCOCCOCCCC(=O)CCCBr
InChIInChI=1S/C15H29BrO4/c1-2-3-9-18-11-13-20-14-12-19-10-5-7-15(17)6-4-8-16/h2-14H2,1H3
InChIKeyDROOUWQSKBUUJL-UHFFFAOYSA-N
XLogP3.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-propoxyhenicosan-4-one
CID 157232243
1-bromo-9-(2-butoxyethoxy)nonane
CID 105343286
2-(2-butoxyethoxy)ethyl pentanoate
CID 57063058
1-(2-methoxyethoxy)heptan-3-one
CID 102927335
3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate
CID 139796293
1-bromo-8-butoxyoctane
CID 88564770
1-(2-oxopropoxy)decan-4-one
CID 158938156
hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469559
butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121469779
1-butoxybutane;propan-2-one
CID 18424800
methyl 4-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470261
pentyl 4-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469616

Frequently Asked Questions

What is the IUPAC name of 1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one?
The IUPAC name of 1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one (CID 106798945) is 1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one.
What is the SMILES notation for 1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one?
The canonical SMILES for 1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one is CCCCOCCOCCOCCCC(=O)CCCBr.
What is the InChIKey of 1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one?
The InChIKey is DROOUWQSKBUUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrO4/c1-2-3-9-18-11-13-20-14-12-19-10-5-7-15(17)6-4-8-16/h2-14H2,1H3.
What are the key properties of 1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one?
1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one has a molecular weight of 353.30 g/mol, XLogP of 3.36, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-[2-(2-butoxyethoxy)ethoxy]heptan-4-one is sourced from PubChem (CID 106798945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).