5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid

C19H27BrO4 — CID 69124389

IUPAC5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
SMILESCCCCC(CCC(C)C)OC(=O)c1cc(C)c(Br)cc1C(=O)O
InChIInChI=1S/C19H27BrO4/c1-5-6-7-14(9-8-12(2)3)24-19(23)16-10-13(4)17(20)11-15(16)18(21)22/h10-12,14H,5-9H2,1-4H3,(H,21,22)
InChIKeyMFWYRSSXAKVLAM-UHFFFAOYSA-N
MW399.33 g/mol
LogP5.61
Rot. Bonds9

About 5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid

5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid (PubChem CID 69124389) has the molecular formula C19H27BrO4 and a molecular weight of 399.33 g/mol. Its IUPAC name is 5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
PubChem CID69124389
Molecular FormulaC19H27BrO4
Molecular Weight399.33 g/mol
Exact Mass398.11
IUPAC Name5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
SMILESCCCCC(CCC(C)C)OC(=O)c1cc(C)c(Br)cc1C(=O)O
InChIInChI=1S/C19H27BrO4/c1-5-6-7-14(9-8-12(2)3)24-19(23)16-10-13(4)17(20)11-15(16)18(21)22/h10-12,14H,5-9H2,1-4H3,(H,21,22)
InChIKeyMFWYRSSXAKVLAM-UHFFFAOYSA-N
XLogP5.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.33
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 139909233
5-bromo-4-methyl-2-(2-methylheptan-3-yloxycarbonyl)benzoic acid
CID 69124413
4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 139911680
5-bromo-4-ethyl-2-(6-methylheptan-3-yloxycarbonyl)benzoic acid
CID 139911687
bis(2-methylnonan-5-yl) 4-fluorobenzene-1,2-dicarboxylate
CID 69124711
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
1-O-ethyl 2-O-(2-methylpropyl) 4-bromo-5-methylbenzene-1,2-dicarboxylate
CID 69118928
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
4,5-dibromophthalic acid;dibutyl 4,5-dibromobenzene-1,2-dicarboxylate
CID 158829368
bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate
CID 69125562

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid?
The IUPAC name of 5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid (CID 69124389) is 5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid?
The canonical SMILES for 5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid is CCCCC(CCC(C)C)OC(=O)c1cc(C)c(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid?
The InChIKey is MFWYRSSXAKVLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrO4/c1-5-6-7-14(9-8-12(2)3)24-19(23)16-10-13(4)17(20)11-15(16)18(21)22/h10-12,14H,5-9H2,1-4H3,(H,21,22).
What are the key properties of 5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid?
5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid has a molecular weight of 399.33 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 69124389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).