tert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate

C27H38O7 — CID 87950372

IUPACtert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate
SMILESC=C(C=Cc1ccccc1)C(=O)OC(C)(C)C.C=CC(=O)OCCCC.C=CC(=O)OCCO
InChIInChI=1S/C15H18O2.C7H12O2.C5H8O3/c1-12(14(16)17-15(2,3)4)10-11-13-8-6-5-7-9-13;1-3-5-6-9-7(8)4-2;1-2-5(7)8-4-3-6/h5-11H,1H2,2-4H3;4H,2-3,5-6H2,1H3;2,6H,1,3-4H2
InChIKeyQFCRULKKUMTSLT-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.82
Rot. Bonds10

About tert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate

tert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate (PubChem CID 87950372) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is tert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate
PubChem CID87950372
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Nametert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate
SMILESC=C(C=Cc1ccccc1)C(=O)OC(C)(C)C.C=CC(=O)OCCCC.C=CC(=O)OCCO
InChIInChI=1S/C15H18O2.C7H12O2.C5H8O3/c1-12(14(16)17-15(2,3)4)10-11-13-8-6-5-7-9-13;1-3-5-6-9-7(8)4-2;1-2-5(7)8-4-3-6/h5-11H,1H2,2-4H3;4H,2-3,5-6H2,1H3;2,6H,1,3-4H2
InChIKeyQFCRULKKUMTSLT-UHFFFAOYSA-N
XLogP4.82
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.82
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 tert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-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

butan-2-yl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 88689251
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
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;styrene;2,4,4-trimethylpent-1-ene
CID 131724292
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097
tert-butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70370105
tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol
CID 87493330
1,2-bis(ethenyl)benzene;butyl prop-2-enoate;styrene
CID 6454035
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate?
The IUPAC name of tert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate (CID 87950372) is tert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate.
What is the SMILES notation for tert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate?
The canonical SMILES for tert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate is C=C(C=Cc1ccccc1)C(=O)OC(C)(C)C.C=CC(=O)OCCCC.C=CC(=O)OCCO.
What is the InChIKey of tert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate?
The InChIKey is QFCRULKKUMTSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2.C7H12O2.C5H8O3/c1-12(14(16)17-15(2,3)4)10-11-13-8-6-5-7-9-13;1-3-5-6-9-7(8)4-2;1-2-5(7)8-4-3-6/h5-11H,1H2,2-4H3;4H,2-3,5-6H2,1H3;2,6H,1,3-4H2.
What are the key properties of tert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate?
tert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate has a molecular weight of 474.59 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate is sourced from PubChem (CID 87950372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).