12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid

C19H28O6 — CID 177428674

IUPAC12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid
SMILESCc1c(O)cc(C(=O)CCCCCCCCCCC(=O)O)c(O)c1O
InChIInChI=1S/C19H28O6/c1-13-16(21)12-14(19(25)18(13)24)15(20)10-8-6-4-2-3-5-7-9-11-17(22)23/h12,21,24-25H,2-11H2,1H3,(H,22,23)
InChIKeyCVTDKCLNKGQHQK-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.28
Rot. Bonds12

About 12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid

12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid (PubChem CID 177428674) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is 12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid.

Molecular Properties

Compound Name12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid
PubChem CID177428674
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid
SMILESCc1c(O)cc(C(=O)CCCCCCCCCCC(=O)O)c(O)c1O
InChIInChI=1S/C19H28O6/c1-13-16(21)12-14(19(25)18(13)24)15(20)10-8-6-4-2-3-5-7-9-11-17(22)23/h12,21,24-25H,2-11H2,1H3,(H,22,23)
InChIKeyCVTDKCLNKGQHQK-UHFFFAOYSA-N
XLogP4.28
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid
CID 12906129
10-(2-hydroxy-3,4,6-trimethylphenyl)-10-oxodecanoic acid
CID 12906132
4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid
CID 162958445
5-oxo-5-(2,4,5-trimethylphenyl)pentanoic acid
CID 24727183
8-(2-methylphenyl)-8-oxooctanoic acid
CID 24726897
9-(3,4,5-trihydroxyphenyl)nonanoic acid
CID 162392807
17-(3,4,5-trihydroxyphenyl)heptadecanoic acid
CID 162392819
5-(4-hydroxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264606
4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid
CID 117297452
gold;heptanedioic acid
CID 174896169
8-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid
CID 71527239
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876

Frequently Asked Questions

What is the IUPAC name of 12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid?
The IUPAC name of 12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid (CID 177428674) is 12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid.
What is the SMILES notation for 12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid?
The canonical SMILES for 12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid is Cc1c(O)cc(C(=O)CCCCCCCCCCC(=O)O)c(O)c1O.
What is the InChIKey of 12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid?
The InChIKey is CVTDKCLNKGQHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-13-16(21)12-14(19(25)18(13)24)15(20)10-8-6-4-2-3-5-7-9-11-17(22)23/h12,21,24-25H,2-11H2,1H3,(H,22,23).
What are the key properties of 12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid?
12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid has a molecular weight of 352.43 g/mol, XLogP of 4.28, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-12-(2,3,5-trihydroxy-4-methylphenyl)dodecanoic acid is sourced from PubChem (CID 177428674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).