prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene

C21H26O4 — CID 68553077

IUPACprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene
SMILESC=CCOC(=O)C(=C)C.C=CCOC(=O)C=C.C=Cc1ccccc1
InChIInChI=1S/C8H8.C7H10O2.C6H8O2/c1-2-8-6-4-3-5-7-8;1-4-5-9-7(8)6(2)3;1-3-5-8-6(7)4-2/h2-7H,1H2;4H,1-2,5H2,3H3;3-4H,1-2,5H2
InChIKeyTXJCGSRPDIKISQ-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.52
Rot. Bonds7

About prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene

prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene (PubChem CID 68553077) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene.

Molecular Properties

Compound Nameprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene
PubChem CID68553077
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Nameprop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene
SMILESC=CCOC(=O)C(=C)C.C=CCOC(=O)C=C.C=Cc1ccccc1
InChIInChI=1S/C8H8.C7H10O2.C6H8O2/c1-2-8-6-4-3-5-7-8;1-4-5-9-7(8)6(2)3;1-3-5-8-6(7)4-2/h2-7H,1H2;4H,1-2,5H2,3H3;3-4H,1-2,5H2
InChIKeyTXJCGSRPDIKISQ-UHFFFAOYSA-N
XLogP4.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(prop-2-enyl)amino]ethyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene
CID 69095633
1,4-bis(ethenyl)benzene;prop-2-enyl 2-methylprop-2-enoate
CID 174791645
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid;styrene
CID 161285099
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097
2-hydroxyethyl prop-2-enoate;styrene;2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 174793037
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
tert-butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70370105
3-hydroxypropyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;styrene
CID 67929040
2-(3-phenylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;styrene
CID 175223098
ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene
CID 6452558
butyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate;styrene
CID 66750102

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene?
The IUPAC name of prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene (CID 68553077) is prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene.
What is the SMILES notation for prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene?
The canonical SMILES for prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene is C=CCOC(=O)C(=C)C.C=CCOC(=O)C=C.C=Cc1ccccc1.
What is the InChIKey of prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene?
The InChIKey is TXJCGSRPDIKISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C7H10O2.C6H8O2/c1-2-8-6-4-3-5-7-8;1-4-5-9-7(8)6(2)3;1-3-5-8-6(7)4-2/h2-7H,1H2;4H,1-2,5H2,3H3;3-4H,1-2,5H2.
What are the key properties of prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene?
prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene has a molecular weight of 342.44 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-methylprop-2-enoate;prop-2-enyl prop-2-enoate;styrene is sourced from PubChem (CID 68553077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).