butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene

C29H44O7 — CID 70469548

IUPACbutyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCO.C=CC(=O)OCCCC.C=Cc1ccccc1
InChIInChI=1S/C8H14O2.C8H8.C7H12O2.C6H10O3/c1-4-5-6-10-8(9)7(2)3;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-5(2)6(8)9-4-3-7/h2,4-6H2,1,3H3;2-7H,1H2;4H,2-3,5-6H2,1H3;7H,1,3-4H2,2H3
InChIKeyWFROHKQGIUBQLN-UHFFFAOYSA-N
MW504.66 g/mol
LogP5.85
Rot. Bonds12

About butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene

butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene (PubChem CID 70469548) has the molecular formula C29H44O7 and a molecular weight of 504.66 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
PubChem CID70469548
Molecular FormulaC29H44O7
Molecular Weight504.66 g/mol
Exact Mass504.31
IUPAC Namebutyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
SMILESC=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCO.C=CC(=O)OCCCC.C=Cc1ccccc1
InChIInChI=1S/C8H14O2.C8H8.C7H12O2.C6H10O3/c1-4-5-6-10-8(9)7(2)3;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-5(2)6(8)9-4-3-7/h2,4-6H2,1,3H3;2-7H,1H2;4H,2-3,5-6H2,1H3;7H,1,3-4H2,2H3
InChIKeyWFROHKQGIUBQLN-UHFFFAOYSA-N
XLogP5.85
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.85
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'}

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Related Compounds

butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097
butyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate;styrene
CID 66750102
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;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene
CID 6452558
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
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
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 159958630

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene?
The IUPAC name of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene (CID 70469548) is butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene.
What is the SMILES notation for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene?
The canonical SMILES for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene is C=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCO.C=CC(=O)OCCCC.C=Cc1ccccc1.
What is the InChIKey of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene?
The InChIKey is WFROHKQGIUBQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C8H8.C7H12O2.C6H10O3/c1-4-5-6-10-8(9)7(2)3;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-5(2)6(8)9-4-3-7/h2,4-6H2,1,3H3;2-7H,1H2;4H,2-3,5-6H2,1H3;7H,1,3-4H2,2H3.
What are the key properties of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene?
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene has a molecular weight of 504.66 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene is sourced from PubChem (CID 70469548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).