3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane

C15H25BrO4 — CID 90862250

IUPAC3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane
SMILESCC.CC.O=C(O)CC(CC(O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO4.2C2H6/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16;2*1-2/h1-4,8,10,13-14H,5-6H2,(H,15,16);2*1-2H3
InChIKeyKDUXIOKRQSFRFU-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.76
Rot. Bonds5

About 3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane

3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane (PubChem CID 90862250) has the molecular formula C15H25BrO4 and a molecular weight of 349.27 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane.

Molecular Properties

Compound Name3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane
PubChem CID90862250
Molecular FormulaC15H25BrO4
Molecular Weight349.27 g/mol
Exact Mass348.09
IUPAC Name3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane
SMILESCC.CC.O=C(O)CC(CC(O)O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO4.2C2H6/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16;2*1-2/h1-4,8,10,13-14H,5-6H2,(H,15,16);2*1-2H3
InChIKeyKDUXIOKRQSFRFU-UHFFFAOYSA-N
XLogP3.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid
CID 84606425
3-amino-4-(4-bromophenyl)-4-hydroxybutanoic acid
CID 82347872
3-(4-methylsulfanylphenyl)pentanedioic acid
CID 175520589
3-(4-bromophenyl)-3-(2-methylphenyl)propanoic acid
CID 67015622
3-(4-tert-butylphenyl)-5-methylhexanoic acid
CID 112501917
3-(4-bromophenyl)-3-(diethylamino)propanoic acid
CID 64527008
ethane;3-phenylpentanoic acid
CID 142147200
3-(4-bromophenyl)-3-[methyl(propan-2-yl)amino]propanoic acid
CID 140629610
(3R)-3-(4-bromophenyl)-1-phenylpentan-1-one
CID 102486648
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane?
The IUPAC name of 3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane (CID 90862250) is 3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane.
What is the SMILES notation for 3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane?
The canonical SMILES for 3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane is CC.CC.O=C(O)CC(CC(O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane?
The InChIKey is KDUXIOKRQSFRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4.2C2H6/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16;2*1-2/h1-4,8,10,13-14H,5-6H2,(H,15,16);2*1-2H3.
What are the key properties of 3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane?
3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane has a molecular weight of 349.27 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane is sourced from PubChem (CID 90862250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).