nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C29H48O4 — CID 101186931

IUPACnonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C29H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(31)23-21-26-20-22-27(30)28(25-26)32-2/h20-23,25,30H,3-19,24H2,1-2H3/b23-21+
InChIKeyZBHBGEFUKBOWPQ-XTQSDGFTSA-N
MW460.70 g/mol
LogP8.61
Rot. Bonds21

About nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 101186931) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namenonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID101186931
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Namenonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C29H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(31)23-21-26-20-22-27(30)28(25-26)32-2/h20-23,25,30H,3-19,24H2,1-2H3/b23-21+
InChIKeyZBHBGEFUKBOWPQ-XTQSDGFTSA-N
XLogP8.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 58.61
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
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
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 nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 101186931) is nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1.
What is the InChIKey of nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is ZBHBGEFUKBOWPQ-XTQSDGFTSA-N. The full InChI is InChI=1S/C29H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(31)23-21-26-20-22-27(30)28(25-26)32-2/h20-23,25,30H,3-19,24H2,1-2H3/b23-21+.
What are the key properties of nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 460.70 g/mol, XLogP of 8.61, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 101186931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).