butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate

C28H40O7 — CID 88689251

IUPACbutan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO.C=C(C=Cc1ccccc1)C(=O)OC(C)CC.C=CC(=O)OCCCC
InChIInChI=1S/C15H18O2.C7H12O2.C6H10O3/c1-4-13(3)17-15(16)12(2)10-11-14-8-6-5-7-9-14;1-3-5-6-9-7(8)4-2;1-5(2)6(8)9-4-3-7/h5-11,13H,2,4H2,1,3H3;4H,2-3,5-6H2,1H3;7H,1,3-4H2,2H3
InChIKeyRZJGQWMNBCAPIO-UHFFFAOYSA-N
MW488.62 g/mol
LogP5.21
Rot. Bonds12

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

butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate (PubChem CID 88689251) has the molecular formula C28H40O7 and a molecular weight of 488.62 g/mol. Its IUPAC name is butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
PubChem CID88689251
Molecular FormulaC28H40O7
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Namebutan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO.C=C(C=Cc1ccccc1)C(=O)OC(C)CC.C=CC(=O)OCCCC
InChIInChI=1S/C15H18O2.C7H12O2.C6H10O3/c1-4-13(3)17-15(16)12(2)10-11-14-8-6-5-7-9-14;1-3-5-6-9-7(8)4-2;1-5(2)6(8)9-4-3-7/h5-11,13H,2,4H2,1,3H3;4H,2-3,5-6H2,1H3;7H,1,3-4H2,2H3
InChIKeyRZJGQWMNBCAPIO-UHFFFAOYSA-N
XLogP5.21
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2-methylidene-4-phenylbut-3-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88665483
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
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;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
ethylbenzene;2-hydroxyethyl prop-2-enoate;propyl 2-methylprop-2-enoate
CID 123212080
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;styrene;2,4,4-trimethylpent-1-ene
CID 131724292
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate;styrene
CID 170853270
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 159958630
2-hydroxyethyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 87841957
butyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate;styrene
CID 66750102
methyl 2-methylprop-2-enoate;octan-3-yl 2-methylidene-4-phenylbut-3-enoate
CID 88695550

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate?
The IUPAC name of butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate (CID 88689251) is butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate?
The canonical SMILES for butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCO.C=C(C=Cc1ccccc1)C(=O)OC(C)CC.C=CC(=O)OCCCC.
What is the InChIKey of butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate?
The InChIKey is RZJGQWMNBCAPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2.C7H12O2.C6H10O3/c1-4-13(3)17-15(16)12(2)10-11-14-8-6-5-7-9-14;1-3-5-6-9-7(8)4-2;1-5(2)6(8)9-4-3-7/h5-11,13H,2,4H2,1,3H3;4H,2-3,5-6H2,1H3;7H,1,3-4H2,2H3.
What are the key properties of butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate?
butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate has a molecular weight of 488.62 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 88689251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).