[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate

C26H32O3 — CID 6011290

IUPAC[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H32O3/c1-3-4-5-6-7-8-9-10-26(28)29-24-18-13-22(14-19-24)15-20-25(27)23-16-11-21(2)12-17-23/h11-20H,3-10H2,1-2H3/b20-15+
InChIKeyREAXRIUPNWPULJ-HMMYKYKNSA-N
MW392.54 g/mol
LogP6.94
Rot. Bonds12

About [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate

[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate (PubChem CID 6011290) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate.

Molecular Properties

Compound Name[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate
PubChem CID6011290
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H32O3/c1-3-4-5-6-7-8-9-10-26(28)29-24-18-13-22(14-19-24)15-20-25(27)23-16-11-21(2)12-17-23/h11-20H,3-10H2,1-2H3/b20-15+
InChIKeyREAXRIUPNWPULJ-HMMYKYKNSA-N
XLogP6.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
[4-[(E)-3-(4-carbamothioylphenoxy)-3-oxoprop-1-enyl]phenyl] hexanoate
CID 90323608
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
methyl 4-[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl]butanoate
CID 67802297

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate?
The IUPAC name of [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate (CID 6011290) is [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate.
What is the SMILES notation for [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate?
The canonical SMILES for [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate is CCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate?
The InChIKey is REAXRIUPNWPULJ-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H32O3/c1-3-4-5-6-7-8-9-10-26(28)29-24-18-13-22(14-19-24)15-20-25(27)23-16-11-21(2)12-17-23/h11-20H,3-10H2,1-2H3/b20-15+.
What are the key properties of [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate?
[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate has a molecular weight of 392.54 g/mol, XLogP of 6.94, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] decanoate is sourced from PubChem (CID 6011290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).