5-bromopentyl (4-butylphenyl)methyl carbonate

C17H25BrO3 — CID 164552539

IUPAC5-bromopentyl (4-butylphenyl)methyl carbonate
SMILESCCCCc1ccc(COC(=O)OCCCCCBr)cc1
InChIInChI=1S/C17H25BrO3/c1-2-3-7-15-8-10-16(11-9-15)14-21-17(19)20-13-6-4-5-12-18/h8-11H,2-7,12-14H2,1H3
InChIKeyWLUPNWVDCABYCE-UHFFFAOYSA-N
MW357.29 g/mol
LogP5.25
Rot. Bonds10

About 5-bromopentyl (4-butylphenyl)methyl carbonate

5-bromopentyl (4-butylphenyl)methyl carbonate (PubChem CID 164552539) has the molecular formula C17H25BrO3 and a molecular weight of 357.29 g/mol. Its IUPAC name is 5-bromopentyl (4-butylphenyl)methyl carbonate.

Molecular Properties

Compound Name5-bromopentyl (4-butylphenyl)methyl carbonate
PubChem CID164552539
Molecular FormulaC17H25BrO3
Molecular Weight357.29 g/mol
Exact Mass356.10
IUPAC Name5-bromopentyl (4-butylphenyl)methyl carbonate
SMILESCCCCc1ccc(COC(=O)OCCCCCBr)cc1
InChIInChI=1S/C17H25BrO3/c1-2-3-7-15-8-10-16(11-9-15)14-21-17(19)20-13-6-4-5-12-18/h8-11H,2-7,12-14H2,1H3
InChIKeyWLUPNWVDCABYCE-UHFFFAOYSA-N
XLogP5.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.29
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butylphenyl)butyl 8-bromooctanoate
CID 169030187
6-bromohexyl undecyl carbonate
CID 163210907
bis(6-bromohexyl nonyl carbonate);carbonic acid
CID 175460185
heptyl 4-butylbenzoate
CID 530533
heptyl 7-phenylheptyl carbonate
CID 67251382
hexadecyl 4-butylbenzoate
CID 530539
octyl 4-butylbenzoate
CID 518663
(4-decylphenyl) heptyl carbonate
CID 118690290
bis[(4-butoxyphenyl)methyl] carbonate
CID 54373584
1-(4-bromobutoxy)-4-butylbenzene
CID 67807255
6-bromo-1-(4-butylphenyl)hexan-1-one
CID 146005459
(4-methylphenyl)methyl 3-phenylpropyl carbonate
CID 22889315

Frequently Asked Questions

What is the IUPAC name of 5-bromopentyl (4-butylphenyl)methyl carbonate?
The IUPAC name of 5-bromopentyl (4-butylphenyl)methyl carbonate (CID 164552539) is 5-bromopentyl (4-butylphenyl)methyl carbonate.
What is the SMILES notation for 5-bromopentyl (4-butylphenyl)methyl carbonate?
The canonical SMILES for 5-bromopentyl (4-butylphenyl)methyl carbonate is CCCCc1ccc(COC(=O)OCCCCCBr)cc1.
What is the InChIKey of 5-bromopentyl (4-butylphenyl)methyl carbonate?
The InChIKey is WLUPNWVDCABYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO3/c1-2-3-7-15-8-10-16(11-9-15)14-21-17(19)20-13-6-4-5-12-18/h8-11H,2-7,12-14H2,1H3.
What are the key properties of 5-bromopentyl (4-butylphenyl)methyl carbonate?
5-bromopentyl (4-butylphenyl)methyl carbonate has a molecular weight of 357.29 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopentyl (4-butylphenyl)methyl carbonate is sourced from PubChem (CID 164552539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).