butyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate

C30H49NO9S — CID 170853349

IUPACbutyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCN(CC)CC.C=CC(=O)OCCCC.COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H19NO2.C8H10O3S.C7H12O2.C5H8O2/c1-5-11(6-2)7-8-13-10(12)9(3)4;1-7-3-5-8(6-4-7)12(9,10)11-2;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h3,5-8H2,1-2,4H3;3-6H,1-2H3;4H,2-3,5-6H2,1H3;1H2,2-3H3
InChIKeyMQOXJSQJIRMDGA-UHFFFAOYSA-N
MW599.79 g/mol
LogP5.03
Rot. Bonds13

About butyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate

butyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate (PubChem CID 170853349) has the molecular formula C30H49NO9S and a molecular weight of 599.79 g/mol. Its IUPAC name is butyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate
PubChem CID170853349
Molecular FormulaC30H49NO9S
Molecular Weight599.79 g/mol
Exact Mass599.31
IUPAC Namebutyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCN(CC)CC.C=CC(=O)OCCCC.COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H19NO2.C8H10O3S.C7H12O2.C5H8O2/c1-5-11(6-2)7-8-13-10(12)9(3)4;1-7-3-5-8(6-4-7)12(9,10)11-2;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h3,5-8H2,1-2,4H3;3-6H,1-2H3;4H,2-3,5-6H2,1H3;1H2,2-3H3
InChIKeyMQOXJSQJIRMDGA-UHFFFAOYSA-N
XLogP5.03
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.79
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze butyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate with MolForge

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Related Compounds

butyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
CID 173140815
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413
2-hydroxyethyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonyloxyethyl prop-2-enoate
CID 86759870
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
butyl prop-2-enoate;ethenyl(trimethyl)silane;methyl 2-methylprop-2-enoate;styrene
CID 174489864
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 159958630
2-[tributyl-(4-methylphenyl)sulfonyloxy-λ5-phosphanyl]ethyl prop-2-enoate
CID 139768695
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene
CID 160851195

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate?
The IUPAC name of butyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate (CID 170853349) is butyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCCN(CC)CC.C=CC(=O)OCCCC.COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of butyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate?
The InChIKey is MQOXJSQJIRMDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C8H10O3S.C7H12O2.C5H8O2/c1-5-11(6-2)7-8-13-10(12)9(3)4;1-7-3-5-8(6-4-7)12(9,10)11-2;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3/h3,5-8H2,1-2,4H3;3-6H,1-2H3;4H,2-3,5-6H2,1H3;1H2,2-3H3.
What are the key properties of butyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate?
butyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate has a molecular weight of 599.79 g/mol, XLogP of 5.03, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 4-methylbenzenesulfonate;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 170853349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).