3-(11-bromoundecoxy)-3-oxopropanoic acid;butane

C18H35BrO4 — CID 88669054

IUPAC3-(11-bromoundecoxy)-3-oxopropanoic acid;butane
SMILESCCCC.O=C(O)CC(=O)OCCCCCCCCCCCBr
InChIInChI=1S/C14H25BrO4.C4H10/c15-10-8-6-4-2-1-3-5-7-9-11-19-14(18)12-13(16)17;1-3-4-2/h1-12H2,(H,16,17);3-4H2,1-2H3
InChIKeyLTSYNGVPUBVQKB-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.72
Rot. Bonds14

About 3-(11-bromoundecoxy)-3-oxopropanoic acid;butane

3-(11-bromoundecoxy)-3-oxopropanoic acid;butane (PubChem CID 88669054) has the molecular formula C18H35BrO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is 3-(11-bromoundecoxy)-3-oxopropanoic acid;butane.

Molecular Properties

Compound Name3-(11-bromoundecoxy)-3-oxopropanoic acid;butane
PubChem CID88669054
Molecular FormulaC18H35BrO4
Molecular Weight395.38 g/mol
Exact Mass394.17
IUPAC Name3-(11-bromoundecoxy)-3-oxopropanoic acid;butane
SMILESCCCC.O=C(O)CC(=O)OCCCCCCCCCCCBr
InChIInChI=1S/C14H25BrO4.C4H10/c15-10-8-6-4-2-1-3-5-7-9-11-19-14(18)12-13(16)17;1-3-4-2/h1-12H2,(H,16,17);3-4H2,1-2H3
InChIKeyLTSYNGVPUBVQKB-UHFFFAOYSA-N
XLogP5.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(11-bromoundecoxy)-3-oxopropanoic acid;butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
CID 172802293
calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959
calcium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174967752
3-butoxy-3-oxopropanoic acid
CID 21201188
lithium;sodium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174968836
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512
7-bromoheptyl dodecanoate
CID 167312758
nonyl 7-bromoheptanoate
CID 167312747
9-bromononyl octanoate
CID 170743021
3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
CID 162351313
6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750
10-bromodecyl 8-bromooctanoate
CID 71420607

Frequently Asked Questions

What is the IUPAC name of 3-(11-bromoundecoxy)-3-oxopropanoic acid;butane?
The IUPAC name of 3-(11-bromoundecoxy)-3-oxopropanoic acid;butane (CID 88669054) is 3-(11-bromoundecoxy)-3-oxopropanoic acid;butane.
What is the SMILES notation for 3-(11-bromoundecoxy)-3-oxopropanoic acid;butane?
The canonical SMILES for 3-(11-bromoundecoxy)-3-oxopropanoic acid;butane is CCCC.O=C(O)CC(=O)OCCCCCCCCCCCBr.
What is the InChIKey of 3-(11-bromoundecoxy)-3-oxopropanoic acid;butane?
The InChIKey is LTSYNGVPUBVQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrO4.C4H10/c15-10-8-6-4-2-1-3-5-7-9-11-19-14(18)12-13(16)17;1-3-4-2/h1-12H2,(H,16,17);3-4H2,1-2H3.
What are the key properties of 3-(11-bromoundecoxy)-3-oxopropanoic acid;butane?
3-(11-bromoundecoxy)-3-oxopropanoic acid;butane has a molecular weight of 395.38 g/mol, XLogP of 5.72, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-bromoundecoxy)-3-oxopropanoic acid;butane is sourced from PubChem (CID 88669054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).