phenyl 3-butoxyprop-2-enoate

C13H16O3 — CID 67200074

IUPACphenyl 3-butoxyprop-2-enoate
SMILESCCCCOC=CC(=O)Oc1ccccc1
InChIInChI=1S/C13H16O3/c1-2-3-10-15-11-9-13(14)16-12-7-5-4-6-8-12/h4-9,11H,2-3,10H2,1H3
InChIKeyCFAPRMDLMQRRKL-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.92
Rot. Bonds6

About phenyl 3-butoxyprop-2-enoate

phenyl 3-butoxyprop-2-enoate (PubChem CID 67200074) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is phenyl 3-butoxyprop-2-enoate.

Molecular Properties

Compound Namephenyl 3-butoxyprop-2-enoate
PubChem CID67200074
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namephenyl 3-butoxyprop-2-enoate
SMILESCCCCOC=CC(=O)Oc1ccccc1
InChIInChI=1S/C13H16O3/c1-2-3-10-15-11-9-13(14)16-12-7-5-4-6-8-12/h4-9,11H,2-3,10H2,1H3
InChIKeyCFAPRMDLMQRRKL-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 58460847
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phenyl docos-2-enoate
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butyl 3-butoxyprop-2-enoate
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phenyl 3-(3-oxo-3-phenoxyprop-1-enoxy)prop-2-enoate
CID 70225991
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
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CID 162338086
butyl 2-phenoxyprop-2-enoate
CID 134306076
phenyl 5-butoxypentanoate
CID 174713962
3-butoxyprop-2-enamide
CID 54167422
phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate
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CID 91291919

Frequently Asked Questions

What is the IUPAC name of phenyl 3-butoxyprop-2-enoate?
The IUPAC name of phenyl 3-butoxyprop-2-enoate (CID 67200074) is phenyl 3-butoxyprop-2-enoate.
What is the SMILES notation for phenyl 3-butoxyprop-2-enoate?
The canonical SMILES for phenyl 3-butoxyprop-2-enoate is CCCCOC=CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-butoxyprop-2-enoate?
The InChIKey is CFAPRMDLMQRRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-10-15-11-9-13(14)16-12-7-5-4-6-8-12/h4-9,11H,2-3,10H2,1H3.
What are the key properties of phenyl 3-butoxyprop-2-enoate?
phenyl 3-butoxyprop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-butoxyprop-2-enoate is sourced from PubChem (CID 67200074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).