3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate

C25H38O5 — CID 6448212

IUPAC3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate
SMILESCCCCCCCCCCC(=O)OC(C)C(C)OC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-24(26)29-20(2)21(3)30-25(27)19-16-22-14-17-23(28-4)18-15-22/h14-21H,5-13H2,1-4H3/b19-16+
InChIKeyHEOGSXAZUOIHPQ-KNTRCKAVSA-N
MW418.57 g/mol
LogP6.10
Rot. Bonds15

About 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate

3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate (PubChem CID 6448212) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate.

Molecular Properties

Compound Name3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate
PubChem CID6448212
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate
SMILESCCCCCCCCCCC(=O)OC(C)C(C)OC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-24(26)29-20(2)21(3)30-25(27)19-16-22-14-17-23(28-4)18-15-22/h14-21H,5-13H2,1-4H3/b19-16+
InChIKeyHEOGSXAZUOIHPQ-KNTRCKAVSA-N
XLogP6.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 56.10
H-Bond Donors ≤ 50
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

[(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-yl] decanoate
CID 102199475
azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide
CID 161196227
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
CID 162851659
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
[(2S)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 93483150
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate?
The IUPAC name of 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate (CID 6448212) is 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate.
What is the SMILES notation for 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate?
The canonical SMILES for 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate is CCCCCCCCCCC(=O)OC(C)C(C)OC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate?
The InChIKey is HEOGSXAZUOIHPQ-KNTRCKAVSA-N. The full InChI is InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-13-24(26)29-20(2)21(3)30-25(27)19-16-22-14-17-23(28-4)18-15-22/h14-21H,5-13H2,1-4H3/b19-16+.
What are the key properties of 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate?
3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate has a molecular weight of 418.57 g/mol, XLogP of 6.10, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutan-2-yl undecanoate is sourced from PubChem (CID 6448212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).