butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate

C21H28O5 — CID 88665483

IUPACbutyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO.C=C(C=Cc1ccccc1)C(=O)OCCCC
InChIInChI=1S/C15H18O2.C6H10O3/c1-3-4-12-17-15(16)13(2)10-11-14-8-6-5-7-9-14;1-5(2)6(8)9-4-3-7/h5-11H,2-4,12H2,1H3;7H,1,3-4H2,2H3
InChIKeyIMPQPTPBGTWHHY-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.70
Rot. Bonds9

About butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate

butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate (PubChem CID 88665483) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate
PubChem CID88665483
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namebutyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO.C=C(C=Cc1ccccc1)C(=O)OCCCC
InChIInChI=1S/C15H18O2.C6H10O3/c1-3-4-12-17-15(16)13(2)10-11-14-8-6-5-7-9-14;1-5(2)6(8)9-4-3-7/h5-11H,2-4,12H2,1H3;7H,1,3-4H2,2H3
InChIKeyIMPQPTPBGTWHHY-UHFFFAOYSA-N
XLogP3.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88689251
tert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate
CID 87950372
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
butyl 2-methylidene-4-phenylbut-3-enoate;4-ethoxycarbonyl-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
CID 87773921
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174890269
dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174889777
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097
sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate
CID 86722558
methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate
CID 87484967
6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433036
6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433035

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate?
The IUPAC name of butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate (CID 88665483) is butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate?
The canonical SMILES for butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCO.C=C(C=Cc1ccccc1)C(=O)OCCCC.
What is the InChIKey of butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate?
The InChIKey is IMPQPTPBGTWHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2.C6H10O3/c1-3-4-12-17-15(16)13(2)10-11-14-8-6-5-7-9-14;1-5(2)6(8)9-4-3-7/h5-11H,2-4,12H2,1H3;7H,1,3-4H2,2H3.
What are the key properties of butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate?
butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate has a molecular weight of 360.45 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 88665483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).