(E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid

C32H44O6 — CID 23582844

IUPAC(E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid
SMILESCC(CCCCCCCCCCCCC(=O)O)CC/C(=C\c1ccccc1)C(=O)c1c(O)cc(O)cc1O
InChIInChI=1S/C32H44O6/c1-24(15-11-8-6-4-2-3-5-7-9-14-18-30(36)37)19-20-26(21-25-16-12-10-13-17-25)32(38)31-28(34)22-27(33)23-29(31)35/h10,12-13,16-17,21-24,33-35H,2-9,11,14-15,18-20H2,1H3,(H,36,37)/b26-21+
InChIKeyOVDXILLVJPPFRA-YYADALCUSA-N
MW524.70 g/mol
LogP8.25
Rot. Bonds19

About (E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid

(E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid (PubChem CID 23582844) has the molecular formula C32H44O6 and a molecular weight of 524.70 g/mol. Its IUPAC name is (E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid.

Molecular Properties

Compound Name(E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid
PubChem CID23582844
Molecular FormulaC32H44O6
Molecular Weight524.70 g/mol
Exact Mass524.31
IUPAC Name(E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid
SMILESCC(CCCCCCCCCCCCC(=O)O)CC/C(=C\c1ccccc1)C(=O)c1c(O)cc(O)cc1O
InChIInChI=1S/C32H44O6/c1-24(15-11-8-6-4-2-3-5-7-9-14-18-30(36)37)19-20-26(21-25-16-12-10-13-17-25)32(38)31-28(34)22-27(33)23-29(31)35/h10,12-13,16-17,21-24,33-35H,2-9,11,14-15,18-20H2,1H3,(H,36,37)/b26-21+
InChIKeyOVDXILLVJPPFRA-YYADALCUSA-N
XLogP8.25
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 141009772
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CID 89463142
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CID 70273739
12,17-dimethyloctadecanoic acid
CID 123475021
7-(2-hydroxyphenyl)octadecanoic acid
CID 101311355
11-hydroxy-8-methylundecanoic acid
CID 87789890
(10R)-10-methylheptadecanoic acid
CID 124527302
(11S)-11-methylhexadecanoic acid
CID 162980930
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
8,12-dimethyltridecanoic acid
CID 101005175

Frequently Asked Questions

What is the IUPAC name of (E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid?
The IUPAC name of (E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid (CID 23582844) is (E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid.
What is the SMILES notation for (E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid?
The canonical SMILES for (E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid is CC(CCCCCCCCCCCCC(=O)O)CC/C(=C\c1ccccc1)C(=O)c1c(O)cc(O)cc1O.
What is the InChIKey of (E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid?
The InChIKey is OVDXILLVJPPFRA-YYADALCUSA-N. The full InChI is InChI=1S/C32H44O6/c1-24(15-11-8-6-4-2-3-5-7-9-14-18-30(36)37)19-20-26(21-25-16-12-10-13-17-25)32(38)31-28(34)22-27(33)23-29(31)35/h10,12-13,16-17,21-24,33-35H,2-9,11,14-15,18-20H2,1H3,(H,36,37)/b26-21+.
What are the key properties of (E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid?
(E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid has a molecular weight of 524.70 g/mol, XLogP of 8.25, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-14-methyl-18-phenyl-17-(2,4,6-trihydroxybenzoyl)octadec-17-enoic acid is sourced from PubChem (CID 23582844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).