3-bromo-6-methyl-2-pentadecylbenzoic acid

C23H37BrO2 — CID 59154457

IUPAC3-bromo-6-methyl-2-pentadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCc1c(Br)ccc(C)c1C(=O)O
InChIInChI=1S/C23H37BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(24)18-17-19(2)22(20)23(25)26/h17-18H,3-16H2,1-2H3,(H,25,26)
InChIKeyMVMPNJFGIYYYSU-UHFFFAOYSA-N
MW425.45 g/mol
LogP8.09
Rot. Bonds15

About 3-bromo-6-methyl-2-pentadecylbenzoic acid

3-bromo-6-methyl-2-pentadecylbenzoic acid (PubChem CID 59154457) has the molecular formula C23H37BrO2 and a molecular weight of 425.45 g/mol. Its IUPAC name is 3-bromo-6-methyl-2-pentadecylbenzoic acid.

Molecular Properties

Compound Name3-bromo-6-methyl-2-pentadecylbenzoic acid
PubChem CID59154457
Molecular FormulaC23H37BrO2
Molecular Weight425.45 g/mol
Exact Mass424.20
IUPAC Name3-bromo-6-methyl-2-pentadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCc1c(Br)ccc(C)c1C(=O)O
InChIInChI=1S/C23H37BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(24)18-17-19(2)22(20)23(25)26/h17-18H,3-16H2,1-2H3,(H,25,26)
InChIKeyMVMPNJFGIYYYSU-UHFFFAOYSA-N
XLogP8.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 151074604
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CID 69470656
2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
4-ethyl-3-pentadecylphthalic acid
CID 69473605
3-nonyl-4-octylphthalic acid
CID 54095595
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
4-propyl-3-undecylphthalic acid
CID 69473575
2,3,4,5-tetrafluoro-6-heptylbenzoic acid
CID 22465875
4-hexadecyl-2-methylbenzoic acid
CID 57019926

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methyl-2-pentadecylbenzoic acid?
The IUPAC name of 3-bromo-6-methyl-2-pentadecylbenzoic acid (CID 59154457) is 3-bromo-6-methyl-2-pentadecylbenzoic acid.
What is the SMILES notation for 3-bromo-6-methyl-2-pentadecylbenzoic acid?
The canonical SMILES for 3-bromo-6-methyl-2-pentadecylbenzoic acid is CCCCCCCCCCCCCCCc1c(Br)ccc(C)c1C(=O)O.
What is the InChIKey of 3-bromo-6-methyl-2-pentadecylbenzoic acid?
The InChIKey is MVMPNJFGIYYYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(24)18-17-19(2)22(20)23(25)26/h17-18H,3-16H2,1-2H3,(H,25,26).
What are the key properties of 3-bromo-6-methyl-2-pentadecylbenzoic acid?
3-bromo-6-methyl-2-pentadecylbenzoic acid has a molecular weight of 425.45 g/mol, XLogP of 8.09, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methyl-2-pentadecylbenzoic acid is sourced from PubChem (CID 59154457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).