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

C25H40O4 — CID 11407056

IUPACpentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25(27)19-17-22-16-18-23(26)24(21-22)28-2/h16-19,21,26H,3-15,20H2,1-2H3/b19-17+
InChIKeyCRZRQMQAPQQUOF-HTXNQAPBSA-N
MW404.59 g/mol
LogP7.05
Rot. Bonds17

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

pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 11407056) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namepentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID11407056
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Namepentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25(27)19-17-22-16-18-23(26)24(21-22)28-2/h16-19,21,26H,3-15,20H2,1-2H3/b19-17+
InChIKeyCRZRQMQAPQQUOF-HTXNQAPBSA-N
XLogP7.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.05
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
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
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
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742

Frequently Asked Questions

What is the IUPAC name of pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 11407056) is pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is CCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(O)c(OC)c1.
What is the InChIKey of pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is CRZRQMQAPQQUOF-HTXNQAPBSA-N. The full InChI is InChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25(27)19-17-22-16-18-23(26)24(21-22)28-2/h16-19,21,26H,3-15,20H2,1-2H3/b19-17+.
What are the key properties of pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 404.59 g/mol, XLogP of 7.05, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 11407056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).