3-phenylprop-2-enyl 9-cyclopropylnonanoate

C21H30O2 — CID 54535707

IUPAC3-phenylprop-2-enyl 9-cyclopropylnonanoate
SMILESO=C(CCCCCCCCC1CC1)OCC=Cc1ccccc1
InChIInChI=1S/C21H30O2/c22-21(23-18-10-14-19-11-7-5-8-12-19)15-9-4-2-1-3-6-13-20-16-17-20/h5,7-8,10-12,14,20H,1-4,6,9,13,15-18H2
InChIKeyYZPYHBPHRUJRAQ-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.77
Rot. Bonds12

About 3-phenylprop-2-enyl 9-cyclopropylnonanoate

3-phenylprop-2-enyl 9-cyclopropylnonanoate (PubChem CID 54535707) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 3-phenylprop-2-enyl 9-cyclopropylnonanoate.

Molecular Properties

Compound Name3-phenylprop-2-enyl 9-cyclopropylnonanoate
PubChem CID54535707
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name3-phenylprop-2-enyl 9-cyclopropylnonanoate
SMILESO=C(CCCCCCCCC1CC1)OCC=Cc1ccccc1
InChIInChI=1S/C21H30O2/c22-21(23-18-10-14-19-11-7-5-8-12-19)15-9-4-2-1-3-6-13-20-16-17-20/h5,7-8,10-12,14,20H,1-4,6,9,13,15-18H2
InChIKeyYZPYHBPHRUJRAQ-UHFFFAOYSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid
CID 154188751
3-phenylprop-2-enyl undec-10-enoate
CID 5058041
5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate
CID 2304663
3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
7-cyclopropylheptyl (E)-3-phenylprop-2-enoate
CID 21445840
3-cyclobutylprop-2-enyl 9-cyclopropylnonanoate
CID 54021454
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
3-naphthalen-1-ylprop-2-enyl 3-cyclopropylpropanoate
CID 54095950
[(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate
CID 141473450
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
phenacyl 11-cycloheptyl(1113C)undecanoate
CID 10549123
4-[(E)-3-phenylprop-2-enoxy]cyclohexan-1-amine
CID 55114977

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enyl 9-cyclopropylnonanoate?
The IUPAC name of 3-phenylprop-2-enyl 9-cyclopropylnonanoate (CID 54535707) is 3-phenylprop-2-enyl 9-cyclopropylnonanoate.
What is the SMILES notation for 3-phenylprop-2-enyl 9-cyclopropylnonanoate?
The canonical SMILES for 3-phenylprop-2-enyl 9-cyclopropylnonanoate is O=C(CCCCCCCCC1CC1)OCC=Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-enyl 9-cyclopropylnonanoate?
The InChIKey is YZPYHBPHRUJRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c22-21(23-18-10-14-19-11-7-5-8-12-19)15-9-4-2-1-3-6-13-20-16-17-20/h5,7-8,10-12,14,20H,1-4,6,9,13,15-18H2.
What are the key properties of 3-phenylprop-2-enyl 9-cyclopropylnonanoate?
3-phenylprop-2-enyl 9-cyclopropylnonanoate has a molecular weight of 314.47 g/mol, XLogP of 5.77, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enyl 9-cyclopropylnonanoate is sourced from PubChem (CID 54535707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).