butyl 2-phenoxyprop-2-enoate

C13H16O3 — CID 134306076

IUPACbutyl 2-phenoxyprop-2-enoate
SMILESC=C(Oc1ccccc1)C(=O)OCCCC
InChIInChI=1S/C13H16O3/c1-3-4-10-15-13(14)11(2)16-12-8-6-5-7-9-12/h5-9H,2-4,10H2,1H3
InChIKeyLRUKJLZLSPPFSY-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.92
Rot. Bonds6

About butyl 2-phenoxyprop-2-enoate

butyl 2-phenoxyprop-2-enoate (PubChem CID 134306076) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is butyl 2-phenoxyprop-2-enoate.

Molecular Properties

Compound Namebutyl 2-phenoxyprop-2-enoate
PubChem CID134306076
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namebutyl 2-phenoxyprop-2-enoate
SMILESC=C(Oc1ccccc1)C(=O)OCCCC
InChIInChI=1S/C13H16O3/c1-3-4-10-15-13(14)11(2)16-12-8-6-5-7-9-12/h5-9H,2-4,10H2,1H3
InChIKeyLRUKJLZLSPPFSY-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'}

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Related Compounds

butyl 2-(4-nonylphenoxy)prop-2-enoate
CID 175544092
phenyl 2-phenoxyprop-2-enoate
CID 141223374
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
CID 21486215
2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(4-nonylphenoxy)prop-2-enoate
CID 175367265
phenyl 2-methylidenenonanoate
CID 102083402
butyl 2-hydroxyprop-2-enoate
CID 18317140
iodo 2-phenoxyprop-2-enoate
CID 163654850
acetic acid;butoxybenzene
CID 162338086
1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate
CID 175120318
pentyl acetate;phenyl propanoate
CID 174870312
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080

Frequently Asked Questions

What is the IUPAC name of butyl 2-phenoxyprop-2-enoate?
The IUPAC name of butyl 2-phenoxyprop-2-enoate (CID 134306076) is butyl 2-phenoxyprop-2-enoate.
What is the SMILES notation for butyl 2-phenoxyprop-2-enoate?
The canonical SMILES for butyl 2-phenoxyprop-2-enoate is C=C(Oc1ccccc1)C(=O)OCCCC.
What is the InChIKey of butyl 2-phenoxyprop-2-enoate?
The InChIKey is LRUKJLZLSPPFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-10-15-13(14)11(2)16-12-8-6-5-7-9-12/h5-9H,2-4,10H2,1H3.
What are the key properties of butyl 2-phenoxyprop-2-enoate?
butyl 2-phenoxyprop-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 butyl 2-phenoxyprop-2-enoate is sourced from PubChem (CID 134306076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).