phenyl 2-ethylpent-4-enoate

C13H16O2 — CID 86014325

IUPACphenyl 2-ethylpent-4-enoate
SMILESC=CCC(CC)C(=O)Oc1ccccc1
InChIInChI=1S/C13H16O2/c1-3-8-11(4-2)13(14)15-12-9-6-5-7-10-12/h3,5-7,9-11H,1,4,8H2,2H3
InChIKeyRNSCQLWEYJCLOF-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.19
Rot. Bonds5

About phenyl 2-ethylpent-4-enoate

phenyl 2-ethylpent-4-enoate (PubChem CID 86014325) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is phenyl 2-ethylpent-4-enoate.

Molecular Properties

Compound Namephenyl 2-ethylpent-4-enoate
PubChem CID86014325
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namephenyl 2-ethylpent-4-enoate
SMILESC=CCC(CC)C(=O)Oc1ccccc1
InChIInChI=1S/C13H16O2/c1-3-8-11(4-2)13(14)15-12-9-6-5-7-10-12/h3,5-7,9-11H,1,4,8H2,2H3
InChIKeyRNSCQLWEYJCLOF-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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formaldehyde;bis(phenyl 2-phenylbutanoate)
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phenyl N-pent-4-en-2-ylcarbamate
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phenyl carbamate;prop-1-ene
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CID 171777600
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
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butane;phenyl carbamate
CID 145076324

Frequently Asked Questions

What is the IUPAC name of phenyl 2-ethylpent-4-enoate?
The IUPAC name of phenyl 2-ethylpent-4-enoate (CID 86014325) is phenyl 2-ethylpent-4-enoate.
What is the SMILES notation for phenyl 2-ethylpent-4-enoate?
The canonical SMILES for phenyl 2-ethylpent-4-enoate is C=CCC(CC)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-ethylpent-4-enoate?
The InChIKey is RNSCQLWEYJCLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-3-8-11(4-2)13(14)15-12-9-6-5-7-10-12/h3,5-7,9-11H,1,4,8H2,2H3.
What are the key properties of phenyl 2-ethylpent-4-enoate?
phenyl 2-ethylpent-4-enoate has a molecular weight of 204.27 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-ethylpent-4-enoate is sourced from PubChem (CID 86014325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).