5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate

C17H22BrO4- — CID 102034323

IUPAC5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate
SMILESCC(C)C(CC(=O)[O-])(CC(=O)Oc1ccc(Br)cc1)C(C)C
InChIInChI=1S/C17H23BrO4/c1-11(2)17(12(3)4,9-15(19)20)10-16(21)22-14-7-5-13(18)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H,19,20)/p-1
InChIKeyWAQQYXUGWVQRCM-UHFFFAOYSA-M
MW370.26 g/mol
LogP3.18
Rot. Bonds7

About 5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate

5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate (PubChem CID 102034323) has the molecular formula C17H22BrO4- and a molecular weight of 370.26 g/mol. Its IUPAC name is 5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate.

Molecular Properties

Compound Name5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate
PubChem CID102034323
Molecular FormulaC17H22BrO4-
Molecular Weight370.26 g/mol
Exact Mass369.07
IUPAC Name5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate
SMILESCC(C)C(CC(=O)[O-])(CC(=O)Oc1ccc(Br)cc1)C(C)C
InChIInChI=1S/C17H23BrO4/c1-11(2)17(12(3)4,9-15(19)20)10-16(21)22-14-7-5-13(18)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H,19,20)/p-1
InChIKeyWAQQYXUGWVQRCM-UHFFFAOYSA-M
XLogP3.18
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-[2-(4-bromophenoxy)-2-oxoethoxy]acetate
CID 91726186
10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729127
(4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate
CID 71381861
4-O-(4-bromophenyl) 1-O-propyl butanedioate
CID 91702581
(4-bromophenyl) 4-(4-bromophenoxy)butanoate
CID 14661638
tert-butyl (4S)-4-(4-bromophenoxy)pentanoate
CID 153054942
3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate
CID 155786549
(4-bromophenyl) 4-(4-methylphenoxy)butanoate
CID 19184274
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
methyl 4-[2-(4-bromophenyl)sulfanylacetyl]oxybenzoate
CID 2677913
(4-acetamidophenyl) 2-(4-bromophenyl)acetate
CID 26188194
(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
CID 156684251

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate?
The IUPAC name of 5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate (CID 102034323) is 5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate.
What is the SMILES notation for 5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate?
The canonical SMILES for 5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate is CC(C)C(CC(=O)[O-])(CC(=O)Oc1ccc(Br)cc1)C(C)C.
What is the InChIKey of 5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate?
The InChIKey is WAQQYXUGWVQRCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23BrO4/c1-11(2)17(12(3)4,9-15(19)20)10-16(21)22-14-7-5-13(18)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H,19,20)/p-1.
What are the key properties of 5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate?
5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate has a molecular weight of 370.26 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate is sourced from PubChem (CID 102034323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).