6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid

C15H18O4 — CID 154188751

IUPAC6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid
SMILESO=C(O)CCCCC(=O)OCC=Cc1ccccc1
InChIInChI=1S/C15H18O4/c16-14(17)10-4-5-11-15(18)19-12-6-9-13-7-2-1-3-8-13/h1-3,6-9H,4-5,10-12H2,(H,16,17)
InChIKeyCVMWVNOJZPCBTN-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.89
Rot. Bonds8

About 6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid

6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid (PubChem CID 154188751) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid
PubChem CID154188751
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid
SMILESO=C(O)CCCCC(=O)OCC=Cc1ccccc1
InChIInChI=1S/C15H18O4/c16-14(17)10-4-5-11-15(18)19-12-6-9-13-7-2-1-3-8-13/h1-3,6-9H,4-5,10-12H2,(H,16,17)
InChIKeyCVMWVNOJZPCBTN-UHFFFAOYSA-N
XLogP2.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate
CID 2304663
3-phenylprop-2-enyl undec-10-enoate
CID 5058041
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
3-phenylprop-2-enyl 9-cyclopropylnonanoate
CID 54535707
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
bis(3-phenylprop-2-enyl) 2-hydroxybutanedioate
CID 86005171
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 174922543
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
[(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate
CID 141473450
[(E)-3-phenylprop-2-enyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 42632109
dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride
CID 143304619

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid?
The IUPAC name of 6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid (CID 154188751) is 6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid.
What is the SMILES notation for 6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid?
The canonical SMILES for 6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid is O=C(O)CCCCC(=O)OCC=Cc1ccccc1.
What is the InChIKey of 6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid?
The InChIKey is CVMWVNOJZPCBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c16-14(17)10-4-5-11-15(18)19-12-6-9-13-7-2-1-3-8-13/h1-3,6-9H,4-5,10-12H2,(H,16,17).
What are the key properties of 6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid?
6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid is sourced from PubChem (CID 154188751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).