2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate

C25H44O7 — CID 158734607

IUPAC2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate
SMILESC=C(C)C(=O)OCC(C)C.C=C(C)C(=O)OCCO.C=CC(=O)OCCCCCCCC
InChIInChI=1S/C11H20O2.C8H14O2.C6H10O3/c1-3-5-6-7-8-9-10-13-11(12)4-2;1-6(2)5-10-8(9)7(3)4;1-5(2)6(8)9-4-3-7/h4H,2-3,5-10H2,1H3;6H,3,5H2,1-2,4H3;7H,1,3-4H2,2H3
InChIKeyILNGEKAVVOMKSS-UHFFFAOYSA-N
MW456.62 g/mol
LogP4.94
Rot. Bonds14

About 2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate

2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate (PubChem CID 158734607) has the molecular formula C25H44O7 and a molecular weight of 456.62 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate
PubChem CID158734607
Molecular FormulaC25H44O7
Molecular Weight456.62 g/mol
Exact Mass456.31
IUPAC Name2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate
SMILESC=C(C)C(=O)OCC(C)C.C=C(C)C(=O)OCCO.C=CC(=O)OCCCCCCCC
InChIInChI=1S/C11H20O2.C8H14O2.C6H10O3/c1-3-5-6-7-8-9-10-13-11(12)4-2;1-6(2)5-10-8(9)7(3)4;1-5(2)6(8)9-4-3-7/h4H,2-3,5-10H2,1H3;6H,3,5H2,1-2,4H3;7H,1,3-4H2,2H3
InChIKeyILNGEKAVVOMKSS-UHFFFAOYSA-N
XLogP4.94
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.94
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

2-hydroxyethyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 87841957
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
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
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
hexyl 2-methylidenebutanoate;2-methylpropyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 87479034
dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate)
CID 167596722
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 159958630
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413
2-hydroxyethyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 22757411
butyl 2-methylprop-2-enoate;2-methylpropane;methyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate
CID 174913264

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate?
The IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate (CID 158734607) is 2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate?
The canonical SMILES for 2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate is C=C(C)C(=O)OCC(C)C.C=C(C)C(=O)OCCO.C=CC(=O)OCCCCCCCC.
What is the InChIKey of 2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate?
The InChIKey is ILNGEKAVVOMKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C8H14O2.C6H10O3/c1-3-5-6-7-8-9-10-13-11(12)4-2;1-6(2)5-10-8(9)7(3)4;1-5(2)6(8)9-4-3-7/h4H,2-3,5-10H2,1H3;6H,3,5H2,1-2,4H3;7H,1,3-4H2,2H3.
What are the key properties of 2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate?
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate has a molecular weight of 456.62 g/mol, XLogP of 4.94, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate is sourced from PubChem (CID 158734607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).