ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene

C27H38O9 — CID 6452558

IUPACethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCO.C=CC(=O)O.C=CC(=O)OCC.C=Cc1ccccc1
InChIInChI=1S/C8H8.C6H10O3.2C5H8O2.C3H4O2/c1-2-8-6-4-3-5-7-8;1-5(2)6(8)9-4-3-7;1-4(2)5(6)7-3;1-3-5(6)7-4-2;1-2-3(4)5/h2-7H,1H2;7H,1,3-4H2,2H3;1H2,2-3H3;3H,1,4H2,2H3;2H,1H2,(H,4,5)
InChIKeyWQAUWEJLOKDEBS-UHFFFAOYSA-N
MW506.59 g/mol
LogP4.16
Rot. Bonds8

About ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene

ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene (PubChem CID 6452558) has the molecular formula C27H38O9 and a molecular weight of 506.59 g/mol. Its IUPAC name is ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene.

Molecular Properties

Compound Nameethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene
PubChem CID6452558
Molecular FormulaC27H38O9
Molecular Weight506.59 g/mol
Exact Mass506.25
IUPAC Nameethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCO.C=CC(=O)O.C=CC(=O)OCC.C=Cc1ccccc1
InChIInChI=1S/C8H8.C6H10O3.2C5H8O2.C3H4O2/c1-2-8-6-4-3-5-7-8;1-5(2)6(8)9-4-3-7;1-4(2)5(6)7-3;1-3-5(6)7-4-2;1-2-3(4)5/h2-7H,1H2;7H,1,3-4H2,2H3;1H2,2-3H3;3H,1,4H2,2H3;2H,1H2,(H,4,5)
InChIKeyWQAUWEJLOKDEBS-UHFFFAOYSA-N
XLogP4.16
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene with MolForge

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Launch Full Analysis

Related Compounds

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;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097
2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-hydroxyethyl prop-2-enoate;2-methylprop-2-enoic acid;styrene
CID 174493800
2-hydroxyethyl prop-2-enoate;styrene;2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 174793037
tert-butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70370105
butyl prop-2-enoate;ethenyl(trimethyl)silane;methyl 2-methylprop-2-enoate;styrene
CID 174489864
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene
CID 160851195
3-hydroxypropyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;styrene
CID 67929040
chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174378741
5-(2-hydroxyethoxycarbonyl)-2-methylhexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate;styrene
CID 118105806
ethylbenzene;2-hydroxyethyl prop-2-enoate;propyl 2-methylprop-2-enoate
CID 123212080

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene?
The IUPAC name of ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene (CID 6452558) is ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene.
What is the SMILES notation for ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene?
The canonical SMILES for ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene is C=C(C)C(=O)OC.C=C(C)C(=O)OCCO.C=CC(=O)O.C=CC(=O)OCC.C=Cc1ccccc1.
What is the InChIKey of ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene?
The InChIKey is WQAUWEJLOKDEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C6H10O3.2C5H8O2.C3H4O2/c1-2-8-6-4-3-5-7-8;1-5(2)6(8)9-4-3-7;1-4(2)5(6)7-3;1-3-5(6)7-4-2;1-2-3(4)5/h2-7H,1H2;7H,1,3-4H2,2H3;1H2,2-3H3;3H,1,4H2,2H3;2H,1H2,(H,4,5).
What are the key properties of ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene?
ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene has a molecular weight of 506.59 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene is sourced from PubChem (CID 6452558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).