[2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate

C18H25BrO4 — CID 46209633

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate
SMILESCCC[C@H](O)CCCCCC(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H25BrO4/c1-2-6-16(20)7-4-3-5-8-18(22)23-13-17(21)14-9-11-15(19)12-10-14/h9-12,16,20H,2-8,13H2,1H3/t16-/m0/s1
InChIKeyYACVVXUTNFZAFL-INIZCTEOSA-N
MW385.30 g/mol
LogP4.29
Rot. Bonds11

About [2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate

[2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate (PubChem CID 46209633) has the molecular formula C18H25BrO4 and a molecular weight of 385.30 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate
PubChem CID46209633
Molecular FormulaC18H25BrO4
Molecular Weight385.30 g/mol
Exact Mass384.09
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate
SMILESCCC[C@H](O)CCCCCC(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H25BrO4/c1-2-6-16(20)7-4-3-5-8-18(22)23-13-17(21)14-9-11-15(19)12-10-14/h9-12,16,20H,2-8,13H2,1H3/t16-/m0/s1
InChIKeyYACVVXUTNFZAFL-INIZCTEOSA-N
XLogP4.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate
CID 71383015
2-(15-hydroxyoctadecanoyloxy)ethyl 15-hydroxyoctadecanoate
CID 166706766
phenacyl octadecanoate
CID 14178755
phenacyl tetradecanoate
CID 15920280
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate
CID 2349839
[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-ethylhexanoate
CID 2349838
bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate
CID 3270757
2-[benzoyl-[2-[2-(4-bromophenyl)-2-oxoethoxy]-2-oxoethyl]amino]ethyl octanoate
CID 155435681
(1R)-1-(4-bromophenyl)hexan-1-ol;1-(4-bromophenyl)hexan-1-one
CID 159543054
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 9-hydroxyhexadecanoate
CID 129223650
phenacyl (3R)-3-dodecanoyloxytetradecanoate
CID 67359717

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate (CID 46209633) is [2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate is CCC[C@H](O)CCCCCC(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate?
The InChIKey is YACVVXUTNFZAFL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25BrO4/c1-2-6-16(20)7-4-3-5-8-18(22)23-13-17(21)14-9-11-15(19)12-10-14/h9-12,16,20H,2-8,13H2,1H3/t16-/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate?
[2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate has a molecular weight of 385.30 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (7S)-7-hydroxydecanoate is sourced from PubChem (CID 46209633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).