octyl (E)-3-phenylprop-2-enoate

C17H24O2 — CID 5273468

IUPACoctyl (E)-3-phenylprop-2-enoate
SMILESCCCCCCCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H24O2/c1-2-3-4-5-6-10-15-19-17(18)14-13-16-11-8-7-9-12-16/h7-9,11-14H,2-6,10,15H2,1H3/b14-13+
InChIKeyVIKVSUVYUVJHOA-BUHFOSPRSA-N
MW260.38 g/mol
LogP4.60
Rot. Bonds9

About octyl (E)-3-phenylprop-2-enoate

octyl (E)-3-phenylprop-2-enoate (PubChem CID 5273468) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is octyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameoctyl (E)-3-phenylprop-2-enoate
PubChem CID5273468
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Nameoctyl (E)-3-phenylprop-2-enoate
SMILESCCCCCCCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H24O2/c1-2-3-4-5-6-10-15-19-17(18)14-13-16-11-8-7-9-12-16/h7-9,11-14H,2-6,10,15H2,1H3/b14-13+
InChIKeyVIKVSUVYUVJHOA-BUHFOSPRSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of octyl (E)-3-phenylprop-2-enoate?
The IUPAC name of octyl (E)-3-phenylprop-2-enoate (CID 5273468) is octyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for octyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for octyl (E)-3-phenylprop-2-enoate is CCCCCCCCOC(=O)/C=C/c1ccccc1.
What is the InChIKey of octyl (E)-3-phenylprop-2-enoate?
The InChIKey is VIKVSUVYUVJHOA-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H24O2/c1-2-3-4-5-6-10-15-19-17(18)14-13-16-11-8-7-9-12-16/h7-9,11-14H,2-6,10,15H2,1H3/b14-13+.
What are the key properties of octyl (E)-3-phenylprop-2-enoate?
octyl (E)-3-phenylprop-2-enoate has a molecular weight of 260.38 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 5273468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).