3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid

C19H22O4 — CID 168994914

IUPAC3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid
SMILESC/C=C/CCC#CCCC(=O)OCC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H22O4/c1-2-3-4-5-6-7-11-14-18(20)23-15-17(19(21)22)16-12-9-8-10-13-16/h2-3,8-10,12-13,17H,4-5,11,14-15H2,1H3,(H,21,22)/b3-2+
InChIKeyPVDWNZGWYDMNNU-NSCUHMNNSA-N
MW314.38 g/mol
LogP3.54
Rot. Bonds8

About 3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid

3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid (PubChem CID 168994914) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid
PubChem CID168994914
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid
SMILESC/C=C/CCC#CCCC(=O)OCC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H22O4/c1-2-3-4-5-6-7-11-14-18(20)23-15-17(19(21)22)16-12-9-8-10-13-16/h2-3,8-10,12-13,17H,4-5,11,14-15H2,1H3,(H,21,22)/b3-2+
InChIKeyPVDWNZGWYDMNNU-NSCUHMNNSA-N
XLogP3.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-octadec-6-ynoyloxy-2-phenylpropanoic acid
CID 168994956
bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid
CID 168994968
bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine
CID 168994933
methyl 2-phenylhex-4-enoate
CID 141185877
bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid
CID 168995015
8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid
CID 168994946
3-(2-methoxyethoxy)-2-phenylpropanoic acid
CID 63073447
2-methylpropyl 4-hydroxy-4-phenylbutanoate
CID 67925302
(Z)-3-phenylhept-5-en-2-one
CID 5363833
(3-chloro-3-oxo-2-phenylpropyl) propanoate
CID 150567545
3-decanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane
CID 168994981
3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane
CID 168994934

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid?
The IUPAC name of 3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid (CID 168994914) is 3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid?
The canonical SMILES for 3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid is C/C=C/CCC#CCCC(=O)OCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid?
The InChIKey is PVDWNZGWYDMNNU-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H22O4/c1-2-3-4-5-6-7-11-14-18(20)23-15-17(19(21)22)16-12-9-8-10-13-16/h2-3,8-10,12-13,17H,4-5,11,14-15H2,1H3,(H,21,22)/b3-2+.
What are the key properties of 3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid?
3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid is sourced from PubChem (CID 168994914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).