2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid

C30H50O4 — CID 152543185

IUPAC2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid
SMILESCCCCCCCCCCCCc1cccc(C(CC(C)C)C(=O)O)c1C(CC(C)C)C(=O)O
InChIInChI=1S/C30H50O4/c1-6-7-8-9-10-11-12-13-14-15-17-24-18-16-19-25(26(29(31)32)20-22(2)3)28(24)27(30(33)34)21-23(4)5/h16,18-19,22-23,26-27H,6-15,17,20-21H2,1-5H3,(H,31,32)(H,33,34)
InChIKeyYLYOJISROXERDW-UHFFFAOYSA-N
MW474.73 g/mol
LogP8.58
Rot. Bonds19

About 2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid

2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid (PubChem CID 152543185) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid
PubChem CID152543185
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid
SMILESCCCCCCCCCCCCc1cccc(C(CC(C)C)C(=O)O)c1C(CC(C)C)C(=O)O
InChIInChI=1S/C30H50O4/c1-6-7-8-9-10-11-12-13-14-15-17-24-18-16-19-25(26(29(31)32)20-22(2)3)28(24)27(30(33)34)21-23(4)5/h16,18-19,22-23,26-27H,6-15,17,20-21H2,1-5H3,(H,31,32)(H,33,34)
InChIKeyYLYOJISROXERDW-UHFFFAOYSA-N
XLogP8.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 58.58
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-5-methylhexyl)-3-heptylphenyl]-6-methylheptanoic acid
CID 151851049
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carbonic acid;1,2-dioctylbenzene
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2-(2-hydroxy-6-pentadecylphenyl)butanoyl chloride
CID 23049816
[(2,3-dioctylphenyl)disulfanyl]carbamic acid
CID 87984769
2-(carboxymethylsulfanyl)-2-(2-octylphenyl)acetic acid
CID 19817968
2-(2-amino-3-methylphenyl)-4-methylpentanoic acid
CID 106987995
2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol
CID 67183715
carbonic acid;bis(2-nonylphenol)
CID 69221300
1-pentadecyl-2-propan-2-ylbenzene;sulfane
CID 174904763
1-ethyl-2-hexyl-3-propan-2-ylbenzene
CID 141013898
2-hydroxy-6-octylbenzoic acid
CID 14298684

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid (CID 152543185) is 2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid is CCCCCCCCCCCCc1cccc(C(CC(C)C)C(=O)O)c1C(CC(C)C)C(=O)O.
What is the InChIKey of 2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid?
The InChIKey is YLYOJISROXERDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-6-7-8-9-10-11-12-13-14-15-17-24-18-16-19-25(26(29(31)32)20-22(2)3)28(24)27(30(33)34)21-23(4)5/h16,18-19,22-23,26-27H,6-15,17,20-21H2,1-5H3,(H,31,32)(H,33,34).
What are the key properties of 2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid?
2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid has a molecular weight of 474.73 g/mol, XLogP of 8.58, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-carboxy-3-methylbutyl)-3-dodecylphenyl]-4-methylpentanoic acid is sourced from PubChem (CID 152543185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).