23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid

C33H54O6 — CID 101364189

IUPAC23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid
SMILESCOc1cc(/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCC(=O)O)ccc1O
InChIInChI=1S/C33H54O6/c1-38-31-28-29(23-25-30(31)34)24-26-33(37)39-27-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-32(35)36/h23-26,28,34H,2-22,27H2,1H3,(H,35,36)/b26-24+
InChIKeyWYFBMRRRIQBRHX-SHHOIMCASA-N
MW546.79 g/mol
LogP9.23
Rot. Bonds26

About 23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid

23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid (PubChem CID 101364189) has the molecular formula C33H54O6 and a molecular weight of 546.79 g/mol. Its IUPAC name is 23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid.

Molecular Properties

Compound Name23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid
PubChem CID101364189
Molecular FormulaC33H54O6
Molecular Weight546.79 g/mol
Exact Mass546.39
IUPAC Name23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid
SMILESCOc1cc(/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCC(=O)O)ccc1O
InChIInChI=1S/C33H54O6/c1-38-31-28-29(23-25-30(31)34)24-26-33(37)39-27-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-32(35)36/h23-26,28,34H,2-22,27H2,1H3,(H,35,36)/b26-24+
InChIKeyWYFBMRRRIQBRHX-SHHOIMCASA-N
XLogP9.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 59.23
H-Bond Donors ≤ 52
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

24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
CID 90816763
6-(dihydroxyamino)oxyhexyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 89047761
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163069021
[(2R)-2,3-dihydroxypropyl] 13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytridecanoate
CID 132941542
4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid
CID 175117816

Frequently Asked Questions

What is the IUPAC name of 23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid?
The IUPAC name of 23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid (CID 101364189) is 23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid.
What is the SMILES notation for 23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid?
The canonical SMILES for 23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid is COc1cc(/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCC(=O)O)ccc1O.
What is the InChIKey of 23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid?
The InChIKey is WYFBMRRRIQBRHX-SHHOIMCASA-N. The full InChI is InChI=1S/C33H54O6/c1-38-31-28-29(23-25-30(31)34)24-26-33(37)39-27-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-32(35)36/h23-26,28,34H,2-22,27H2,1H3,(H,35,36)/b26-24+.
What are the key properties of 23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid?
23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid has a molecular weight of 546.79 g/mol, XLogP of 9.23, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid is sourced from PubChem (CID 101364189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).