pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C35H60O4 — CID 163044714

IUPACpentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C35H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-39-35(37)29-27-32-26-28-33(36)34(31-32)38-2/h26-29,31,36H,3-25,30H2,1-2H3
InChIKeyQNTKZABZUFQJCH-UHFFFAOYSA-N
MW544.86 g/mol
LogP10.95
Rot. Bonds27

About pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 163044714) has the molecular formula C35H60O4 and a molecular weight of 544.86 g/mol. Its IUPAC name is pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID163044714
Molecular FormulaC35H60O4
Molecular Weight544.86 g/mol
Exact Mass544.45
IUPAC Namepentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1
InChIInChI=1S/C35H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-39-35(37)29-27-32-26-28-33(36)34(31-32)38-2/h26-29,31,36H,3-25,30H2,1-2H3
InChIKeyQNTKZABZUFQJCH-UHFFFAOYSA-N
XLogP10.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.86
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
tetracosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162869680
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid
CID 101364189
hexyl 3-(4-ethyl-3-methoxyphenyl)prop-2-enoate
CID 174848197
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747

Frequently Asked Questions

What is the IUPAC name of pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 163044714) is pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1.
What is the InChIKey of pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is QNTKZABZUFQJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-39-35(37)29-27-32-26-28-33(36)34(31-32)38-2/h26-29,31,36H,3-25,30H2,1-2H3.
What are the key properties of pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 544.86 g/mol, XLogP of 10.95, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163044714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).