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

C21H32O2 — CID 21304262

IUPACdodecyl (E)-3-phenylprop-2-enoate
SMILESCCCCCCCCCCCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-14-19-23-21(22)18-17-20-15-12-11-13-16-20/h11-13,15-18H,2-10,14,19H2,1H3/b18-17+
InChIKeyDWQJNTGUXHNSPT-ISLYRVAYSA-N
MW316.48 g/mol
LogP6.16
Rot. Bonds13

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

dodecyl (E)-3-phenylprop-2-enoate (PubChem CID 21304262) has the molecular formula C21H32O2 and a molecular weight of 316.48 g/mol. Its IUPAC name is dodecyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Namedodecyl (E)-3-phenylprop-2-enoate
PubChem CID21304262
Molecular FormulaC21H32O2
Molecular Weight316.48 g/mol
Exact Mass316.24
IUPAC Namedodecyl (E)-3-phenylprop-2-enoate
SMILESCCCCCCCCCCCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-14-19-23-21(22)18-17-20-15-12-11-13-16-20/h11-13,15-18H,2-10,14,19H2,1H3/b18-17+
InChIKeyDWQJNTGUXHNSPT-ISLYRVAYSA-N
XLogP6.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 56.16
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 dodecyl (E)-3-phenylprop-2-enoate?
The IUPAC name of dodecyl (E)-3-phenylprop-2-enoate (CID 21304262) is dodecyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for dodecyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for dodecyl (E)-3-phenylprop-2-enoate is CCCCCCCCCCCCOC(=O)/C=C/c1ccccc1.
What is the InChIKey of dodecyl (E)-3-phenylprop-2-enoate?
The InChIKey is DWQJNTGUXHNSPT-ISLYRVAYSA-N. The full InChI is InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-14-19-23-21(22)18-17-20-15-12-11-13-16-20/h11-13,15-18H,2-10,14,19H2,1H3/b18-17+.
What are the key properties of dodecyl (E)-3-phenylprop-2-enoate?
dodecyl (E)-3-phenylprop-2-enoate has a molecular weight of 316.48 g/mol, XLogP of 6.16, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 21304262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).