2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid

C24H38O4 — CID 150517856

IUPAC2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid
SMILESCCc1ccc(C(CCCC(C)C)C(=O)O)c(C(CCCC(C)C)C(=O)O)c1
InChIInChI=1S/C24H38O4/c1-6-18-13-14-19(20(23(25)26)11-7-9-16(2)3)22(15-18)21(24(27)28)12-8-10-17(4)5/h13-17,20-21H,6-12H2,1-5H3,(H,25,26)(H,27,28)
InChIKeyIBEPDZQKXFWXNI-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.24
Rot. Bonds13

About 2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid

2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid (PubChem CID 150517856) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid.

Molecular Properties

Compound Name2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid
PubChem CID150517856
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid
SMILESCCc1ccc(C(CCCC(C)C)C(=O)O)c(C(CCCC(C)C)C(=O)O)c1
InChIInChI=1S/C24H38O4/c1-6-18-13-14-19(20(23(25)26)11-7-9-16(2)3)22(15-18)21(24(27)28)12-8-10-17(4)5/h13-17,20-21H,6-12H2,1-5H3,(H,25,26)(H,27,28)
InChIKeyIBEPDZQKXFWXNI-UHFFFAOYSA-N
XLogP6.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid
CID 151113476
2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid
CID 150751939
7-methyl-2-phenyloctanoic acid
CID 83162771
2-(3-chlorophenyl)-6-methylheptanoic acid
CID 83158941
2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid
CID 151851049
5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
CID 139911690
bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502274
2-(2,4-dimethylphenyl)hexanoic acid
CID 69334667
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
4-(5-ethyl-2-propan-2-ylphenyl)butanoic acid
CID 117340908
1-(5-ethyl-2-propan-2-ylphenyl)ethanone
CID 117281997
2-(2,3-difluoro-4-methylphenyl)hexanoic acid
CID 107514223

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid?
The IUPAC name of 2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid (CID 150517856) is 2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid.
What is the SMILES notation for 2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid?
The canonical SMILES for 2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid is CCc1ccc(C(CCCC(C)C)C(=O)O)c(C(CCCC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid?
The InChIKey is IBEPDZQKXFWXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-6-18-13-14-19(20(23(25)26)11-7-9-16(2)3)22(15-18)21(24(27)28)12-8-10-17(4)5/h13-17,20-21H,6-12H2,1-5H3,(H,25,26)(H,27,28).
What are the key properties of 2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid?
2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid has a molecular weight of 390.56 g/mol, XLogP of 6.24, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-carboxy-5-methylhexyl)-4-ethylphenyl]-6-methylheptanoic acid is sourced from PubChem (CID 150517856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).