butyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate

C45H83NO8 — CID 173140815

IUPACbutyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.C=C(C)C(=O)OCCN(CC)CC
InChIInChI=1S/C22H42O2.C10H19NO2.C8H14O2.C5H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-5-11(6-2)7-8-13-10(12)9(3)4;1-4-5-6-10-8(9)7(2)3;1-4(2)5(6)7-3/h2,4-20H2,1,3H3;3,5-8H2,1-2,4H3;2,4-6H2,1,3H3;1H2,2-3H3
InChIKeyGILZOKFUXQMGIY-UHFFFAOYSA-N
MW766.16 g/mol
LogP11.46
Rot. Bonds29

About butyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate

butyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate (PubChem CID 173140815) has the molecular formula C45H83NO8 and a molecular weight of 766.16 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
PubChem CID173140815
Molecular FormulaC45H83NO8
Molecular Weight766.16 g/mol
Exact Mass765.61
IUPAC Namebutyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.C=C(C)C(=O)OCCN(CC)CC
InChIInChI=1S/C22H42O2.C10H19NO2.C8H14O2.C5H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-5-11(6-2)7-8-13-10(12)9(3)4;1-4-5-6-10-8(9)7(2)3;1-4(2)5(6)7-3/h2,4-20H2,1,3H3;3,5-8H2,1-2,4H3;2,4-6H2,1,3H3;1H2,2-3H3
InChIKeyGILZOKFUXQMGIY-UHFFFAOYSA-N
XLogP11.46
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.16
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

10-(diethylamino)decyl 2-methylprop-2-enoate
CID 88816088
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
2-(diethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161237625
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413
2-(dipentylamino)ethyl 2-methylprop-2-enoate
CID 54255314
butyl 2-methylprop-2-enoate;1-methoxydodecane
CID 90869404
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate?
The IUPAC name of butyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate (CID 173140815) is butyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate?
The canonical SMILES for butyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC.C=C(C)C(=O)OCCN(CC)CC.
What is the InChIKey of butyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate?
The InChIKey is GILZOKFUXQMGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2.C10H19NO2.C8H14O2.C5H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3;1-5-11(6-2)7-8-13-10(12)9(3)4;1-4-5-6-10-8(9)7(2)3;1-4(2)5(6)7-3/h2,4-20H2,1,3H3;3,5-8H2,1-2,4H3;2,4-6H2,1,3H3;1H2,2-3H3.
What are the key properties of butyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate?
butyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate has a molecular weight of 766.16 g/mol, XLogP of 11.46, 29 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;2-(diethylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate is sourced from PubChem (CID 173140815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).