2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid

C29H48O4 — CID 151851049

IUPAC2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid
SMILESCCCCCCCc1cccc(C(CCCC(C)C)C(=O)O)c1C(CCCC(C)C)C(=O)O
InChIInChI=1S/C29H48O4/c1-6-7-8-9-10-16-23-17-13-18-24(25(28(30)31)19-11-14-21(2)3)27(23)26(29(32)33)20-12-15-22(4)5/h13,17-18,21-22,25-26H,6-12,14-16,19-20H2,1-5H3,(H,30,31)(H,32,33)
InChIKeySIRSFTWGKLXLIF-UHFFFAOYSA-N
MW460.70 g/mol
LogP8.19
Rot. Bonds18

About 2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid

2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid (PubChem CID 151851049) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is 2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid.

Molecular Properties

Compound Name2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid
PubChem CID151851049
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Name2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid
SMILESCCCCCCCc1cccc(C(CCCC(C)C)C(=O)O)c1C(CCCC(C)C)C(=O)O
InChIInChI=1S/C29H48O4/c1-6-7-8-9-10-16-23-17-13-18-24(25(28(30)31)19-11-14-21(2)3)27(23)26(29(32)33)20-12-15-22(4)5/h13,17-18,21-22,25-26H,6-12,14-16,19-20H2,1-5H3,(H,30,31)(H,32,33)
InChIKeySIRSFTWGKLXLIF-UHFFFAOYSA-N
XLogP8.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid
CID 152543185
2-[2-(1-carboxy-5-methylhexyl)-4-dodecylphenyl]-6-methylheptanoic acid
CID 151113476
2-naphthalen-1-yldodecanoic acid
CID 23333439
2-(2,6-dimethylphenyl)hexanoic acid
CID 66815407
2-[2-(1-carboxy-5-methylhexyl)-4-hexoxyphenyl]-6-methylheptanoic acid
CID 150751939
2-(2-amino-3-methylphenyl)decanoic acid
CID 106987425
2-[2-(4-carboxybutyl)phenyl]pentanoic acid
CID 139936646
carbonic acid;1,2-dioctylbenzene
CID 174715227
carbonic acid;1,2-dihexylbenzene
CID 174444225
2-(2-amino-3-fluorophenyl)decanoic acid
CID 106820197
2-(2-amino-3-bromophenyl)decanoic acid
CID 106987429
2-(2-fluorophenyl)heptanoic acid
CID 79439623

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid?
The IUPAC name of 2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid (CID 151851049) is 2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid.
What is the SMILES notation for 2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid?
The canonical SMILES for 2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid is CCCCCCCc1cccc(C(CCCC(C)C)C(=O)O)c1C(CCCC(C)C)C(=O)O.
What is the InChIKey of 2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid?
The InChIKey is SIRSFTWGKLXLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-6-7-8-9-10-16-23-17-13-18-24(25(28(30)31)19-11-14-21(2)3)27(23)26(29(32)33)20-12-15-22(4)5/h13,17-18,21-22,25-26H,6-12,14-16,19-20H2,1-5H3,(H,30,31)(H,32,33).
What are the key properties of 2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid?
2-[2-(1-carboxy-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid has a molecular weight of 460.70 g/mol, XLogP of 8.19, 18 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)-3-heptylphenyl]-6-methylheptanoic acid is sourced from PubChem (CID 151851049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).