4-bromohexadecanoic acid

C16H31BrO2 — CID 164519411

IUPAC4-bromohexadecanoic acid
SMILESCCCCCCCCCCCCC(Br)CCC(=O)O
InChIInChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19/h15H,2-14H2,1H3,(H,18,19)
InChIKeyNSGZUFIILLFUGE-UHFFFAOYSA-N
MW335.33 g/mol
LogP5.93
Rot. Bonds14

About 4-bromohexadecanoic acid

4-bromohexadecanoic acid (PubChem CID 164519411) has the molecular formula C16H31BrO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 4-bromohexadecanoic acid.

Molecular Properties

Compound Name4-bromohexadecanoic acid
PubChem CID164519411
Molecular FormulaC16H31BrO2
Molecular Weight335.33 g/mol
Exact Mass334.15
IUPAC Name4-bromohexadecanoic acid
SMILESCCCCCCCCCCCCC(Br)CCC(=O)O
InChIInChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19/h15H,2-14H2,1H3,(H,18,19)
InChIKeyNSGZUFIILLFUGE-UHFFFAOYSA-N
XLogP5.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.33
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

12-bromooctadecanoic acid
CID 5312947
6-bromopentadecane
CID 86639780
(9S,10R)-9,10-dibromooctadecanoic acid
CID 71775444
(6S,7R)-6,7-dibromooctadecanoic acid
CID 98093279
12-bromodotriacontane
CID 122613066
(13S,14S)-13,14-dibromodocosanoic acid
CID 101388571
4-decyl-11-pentylnonadecanoic acid
CID 57279723
4-hydroxyhexadecanoic acid
CID 5282904
4-methyltetradecanoic acid
CID 23454322
4-aminoicosanoic acid
CID 57269724
4-aminooctadecanoic acid
CID 154390224
4-bromo-1-phenyldecan-1-one
CID 69172735

Frequently Asked Questions

What is the IUPAC name of 4-bromohexadecanoic acid?
The IUPAC name of 4-bromohexadecanoic acid (CID 164519411) is 4-bromohexadecanoic acid.
What is the SMILES notation for 4-bromohexadecanoic acid?
The canonical SMILES for 4-bromohexadecanoic acid is CCCCCCCCCCCCC(Br)CCC(=O)O.
What is the InChIKey of 4-bromohexadecanoic acid?
The InChIKey is NSGZUFIILLFUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19/h15H,2-14H2,1H3,(H,18,19).
What are the key properties of 4-bromohexadecanoic acid?
4-bromohexadecanoic acid has a molecular weight of 335.33 g/mol, XLogP of 5.93, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromohexadecanoic acid is sourced from PubChem (CID 164519411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).