1-O-[(4-bromophenyl)methyl] 3-O-butyl 2,2-diethylpropanedioate

C18H25BrO4 — CID 91726097

IUPAC1-O-[(4-bromophenyl)methyl] 3-O-butyl 2,2-diethylpropanedioate
SMILESCCCCOC(=O)C(CC)(CC)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C18H25BrO4/c1-4-7-12-22-16(20)18(5-2,6-3)17(21)23-13-14-8-10-15(19)11-9-14/h8-11H,4-7,12-13H2,1-3H3
InChIKeyVVXRLMPCRTWVTH-UHFFFAOYSA-N
MW385.30 g/mol
LogP4.64
Rot. Bonds9

About 1-O-[(4-bromophenyl)methyl] 3-O-butyl 2,2-diethylpropanedioate

1-O-[(4-bromophenyl)methyl] 3-O-butyl 2,2-diethylpropanedioate (PubChem CID 91726097) has the molecular formula C18H25BrO4 and a molecular weight of 385.30 g/mol. Its IUPAC name is 1-O-[(4-bromophenyl)methyl] 3-O-butyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-[(4-bromophenyl)methyl] 3-O-butyl 2,2-diethylpropanedioate
PubChem CID91726097
Molecular FormulaC18H25BrO4
Molecular Weight385.30 g/mol
Exact Mass384.09
IUPAC Name1-O-[(4-bromophenyl)methyl] 3-O-butyl 2,2-diethylpropanedioate
SMILESCCCCOC(=O)C(CC)(CC)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C18H25BrO4/c1-4-7-12-22-16(20)18(5-2,6-3)17(21)23-13-14-8-10-15(19)11-9-14/h8-11H,4-7,12-13H2,1-3H3
InChIKeyVVXRLMPCRTWVTH-UHFFFAOYSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromophenyl)-3,5,5-trimethyldihydro-2H-pyran-2,4(3H)-dione
CID 4520355
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobenzoate
CID 52920580
(1S,5R,7Z,10R,13S)-5-(4-bromophenyl)-13-methoxy-4,14-dioxabicyclo[8.3.1]tetradeca-7,11-dien-3-one
CID 73356657
2-Bromobenzyl acetate
CID 11310750
Benzenemethanol, 3-bromo-, 1-acetate
CID 12858554
ethyl 3-(4-bromophenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
CID 54580663
4-Bromo-3-fluorobenzyl acetate
CID 68743748
6-(4-Bromophenyl)-5-ethyl-3,3-dimethyldihydro-2H-pyran-2,4(3H)-dione
CID 550736
3-(4-Bromophenyl)-4,4-dimethyl-2-oxaspiro[5.5]undecane-1,5-dione
CID 573671
4-Bromobenzyl acetate
CID 11107126
1-(4-Bromophenyl)ethenyl acetate
CID 102299980
Succinic acid, 4-bromo-2,6-difluorobenzyl propyl ester
CID 91702930

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-bromophenyl)methyl] 3-O-butyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-[(4-bromophenyl)methyl] 3-O-butyl 2,2-diethylpropanedioate (CID 91726097) is 1-O-[(4-bromophenyl)methyl] 3-O-butyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-[(4-bromophenyl)methyl] 3-O-butyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-[(4-bromophenyl)methyl] 3-O-butyl 2,2-diethylpropanedioate is CCCCOC(=O)C(CC)(CC)C(=O)OCc1ccc(Br)cc1.
What is the InChIKey of 1-O-[(4-bromophenyl)methyl] 3-O-butyl 2,2-diethylpropanedioate?
The InChIKey is VVXRLMPCRTWVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrO4/c1-4-7-12-22-16(20)18(5-2,6-3)17(21)23-13-14-8-10-15(19)11-9-14/h8-11H,4-7,12-13H2,1-3H3.
What are the key properties of 1-O-[(4-bromophenyl)methyl] 3-O-butyl 2,2-diethylpropanedioate?
1-O-[(4-bromophenyl)methyl] 3-O-butyl 2,2-diethylpropanedioate has a molecular weight of 385.30 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-bromophenyl)methyl] 3-O-butyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91726097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).