4-(4-butylphenyl)butyl 8-bromooctanoate

C22H35BrO2 — CID 169030187

IUPAC4-(4-butylphenyl)butyl 8-bromooctanoate
SMILESCCCCc1ccc(CCCCOC(=O)CCCCCCCBr)cc1
InChIInChI=1S/C22H35BrO2/c1-2-3-11-20-14-16-21(17-15-20)12-8-10-19-25-22(24)13-7-5-4-6-9-18-23/h14-17H,2-13,18-19H2,1H3
InChIKeyWCOBDUWYVYNCMQ-UHFFFAOYSA-N
MW411.42 g/mol
LogP6.63
Rot. Bonds15

About 4-(4-butylphenyl)butyl 8-bromooctanoate

4-(4-butylphenyl)butyl 8-bromooctanoate (PubChem CID 169030187) has the molecular formula C22H35BrO2 and a molecular weight of 411.42 g/mol. Its IUPAC name is 4-(4-butylphenyl)butyl 8-bromooctanoate.

Molecular Properties

Compound Name4-(4-butylphenyl)butyl 8-bromooctanoate
PubChem CID169030187
Molecular FormulaC22H35BrO2
Molecular Weight411.42 g/mol
Exact Mass410.18
IUPAC Name4-(4-butylphenyl)butyl 8-bromooctanoate
SMILESCCCCc1ccc(CCCCOC(=O)CCCCCCCBr)cc1
InChIInChI=1S/C22H35BrO2/c1-2-3-11-20-14-16-21(17-15-20)12-8-10-19-25-22(24)13-7-5-4-6-9-18-23/h14-17H,2-13,18-19H2,1H3
InChIKeyWCOBDUWYVYNCMQ-UHFFFAOYSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
9-bromononyl octanoate
CID 170743021
nonyl 7-bromoheptanoate
CID 167312747
7-bromoheptyl dodecanoate
CID 167312758
5-bromopentyl (4-butylphenyl)methyl carbonate
CID 164552539
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
3-(4-hydroxyphenyl)propyl pentacosanoate
CID 100927949
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512
6-bromo-1-(4-butylphenyl)hexan-1-one
CID 146005459
5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727911
butyl 4-(4-aminophenyl)butanoate
CID 89374601

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenyl)butyl 8-bromooctanoate?
The IUPAC name of 4-(4-butylphenyl)butyl 8-bromooctanoate (CID 169030187) is 4-(4-butylphenyl)butyl 8-bromooctanoate.
What is the SMILES notation for 4-(4-butylphenyl)butyl 8-bromooctanoate?
The canonical SMILES for 4-(4-butylphenyl)butyl 8-bromooctanoate is CCCCc1ccc(CCCCOC(=O)CCCCCCCBr)cc1.
What is the InChIKey of 4-(4-butylphenyl)butyl 8-bromooctanoate?
The InChIKey is WCOBDUWYVYNCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrO2/c1-2-3-11-20-14-16-21(17-15-20)12-8-10-19-25-22(24)13-7-5-4-6-9-18-23/h14-17H,2-13,18-19H2,1H3.
What are the key properties of 4-(4-butylphenyl)butyl 8-bromooctanoate?
4-(4-butylphenyl)butyl 8-bromooctanoate has a molecular weight of 411.42 g/mol, XLogP of 6.63, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenyl)butyl 8-bromooctanoate is sourced from PubChem (CID 169030187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).