1-phenylmethoxybutyl 2-methylprop-2-enoate

C15H20O3 — CID 176719356

IUPAC1-phenylmethoxybutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)OCc1ccccc1
InChIInChI=1S/C15H20O3/c1-4-8-14(18-15(16)12(2)3)17-11-13-9-6-5-7-10-13/h5-7,9-10,14H,2,4,8,11H2,1,3H3
InChIKeyFUTMIWWDHNXNAB-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.45
Rot. Bonds7

About 1-phenylmethoxybutyl 2-methylprop-2-enoate

1-phenylmethoxybutyl 2-methylprop-2-enoate (PubChem CID 176719356) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-phenylmethoxybutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-phenylmethoxybutyl 2-methylprop-2-enoate
PubChem CID176719356
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name1-phenylmethoxybutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)OCc1ccccc1
InChIInChI=1S/C15H20O3/c1-4-8-14(18-15(16)12(2)3)17-11-13-9-6-5-7-10-13/h5-7,9-10,14H,2,4,8,11H2,1,3H3
InChIKeyFUTMIWWDHNXNAB-UHFFFAOYSA-N
XLogP3.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-methylprop-2-enoate;butane
CID 174907722
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide
CID 142712837
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
(2-oxo-3-phenyl-1-propoxypropyl) 2-methylprop-2-enoate
CID 67822901
1-[4-[4-[1-(2-methylprop-2-enoyloxy)butoxy]phenyl]sulfanylphenoxy]butyl 2-methylprop-2-enoate
CID 176691620
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
1-ethoxypentyl 2-methylprop-2-enoate
CID 118268254
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423
1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate
CID 175128575
(1-acetyloxy-2-phenoxyethyl) 2-methylprop-2-enoate
CID 21390095

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxybutyl 2-methylprop-2-enoate?
The IUPAC name of 1-phenylmethoxybutyl 2-methylprop-2-enoate (CID 176719356) is 1-phenylmethoxybutyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-phenylmethoxybutyl 2-methylprop-2-enoate?
The canonical SMILES for 1-phenylmethoxybutyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)OCc1ccccc1.
What is the InChIKey of 1-phenylmethoxybutyl 2-methylprop-2-enoate?
The InChIKey is FUTMIWWDHNXNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-8-14(18-15(16)12(2)3)17-11-13-9-6-5-7-10-13/h5-7,9-10,14H,2,4,8,11H2,1,3H3.
What are the key properties of 1-phenylmethoxybutyl 2-methylprop-2-enoate?
1-phenylmethoxybutyl 2-methylprop-2-enoate has a molecular weight of 248.32 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxybutyl 2-methylprop-2-enoate is sourced from PubChem (CID 176719356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).