dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate)

C47H86O13 — CID 167596722

IUPACdodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate)
SMILESC=C(C)C(=O)OCC(CC)CCCC.C=C(C)C(=O)OCCCCCCCCCCCC.C=CC(=O)OCCCCO.C=CC(=O)OCCO.C=CC(=O)OCCO.CC
InChIInChI=1S/C16H30O2.C12H22O2.C7H12O3.2C5H8O3.C2H6/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-2-7(9)10-6-4-3-5-8;2*1-2-5(7)8-4-3-6;1-2/h2,4-14H2,1,3H3;11H,3,5-9H2,1-2,4H3;2,8H,1,3-6H2;2*2,6H,1,3-4H2;1-2H3
InChIKeyJECDYTWVJMPSIT-UHFFFAOYSA-N
MW859.19 g/mol
LogP9.28
Rot. Bonds30

About dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate)

dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate) (PubChem CID 167596722) has the molecular formula C47H86O13 and a molecular weight of 859.19 g/mol. Its IUPAC name is dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate).

Molecular Properties

Compound Namedodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate)
PubChem CID167596722
Molecular FormulaC47H86O13
Molecular Weight859.19 g/mol
Exact Mass858.61
IUPAC Namedodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate)
SMILESC=C(C)C(=O)OCC(CC)CCCC.C=C(C)C(=O)OCCCCCCCCCCCC.C=CC(=O)OCCCCO.C=CC(=O)OCCO.C=CC(=O)OCCO.CC
InChIInChI=1S/C16H30O2.C12H22O2.C7H12O3.2C5H8O3.C2H6/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-2-7(9)10-6-4-3-5-8;2*1-2-5(7)8-4-3-6;1-2/h2,4-14H2,1,3H3;11H,3,5-9H2,1-2,4H3;2,8H,1,3-6H2;2*2,6H,1,3-4H2;1-2H3
InChIKeyJECDYTWVJMPSIT-UHFFFAOYSA-N
XLogP9.28
TPSA192.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.19
LogP ≤ 59.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

Analyze dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
CID 88669933
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;dodecyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;2-ethylhexyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 159327689
2-hydroxyethyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 87841957
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;octyl prop-2-enoate
CID 158734607
2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
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 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate
CID 88771560
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate
CID 87140924

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate)?
The IUPAC name of 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) is dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate).
What is the SMILES notation for dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate)?
The canonical SMILES for dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate) is C=C(C)C(=O)OCC(CC)CCCC.C=C(C)C(=O)OCCCCCCCCCCCC.C=CC(=O)OCCCCO.C=CC(=O)OCCO.C=CC(=O)OCCO.CC.
What is the InChIKey of dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate)?
The InChIKey is JECDYTWVJMPSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.C12H22O2.C7H12O3.2C5H8O3.C2H6/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-2-7(9)10-6-4-3-5-8;2*1-2-5(7)8-4-3-6;1-2/h2,4-14H2,1,3H3;11H,3,5-9H2,1-2,4H3;2,8H,1,3-6H2;2*2,6H,1,3-4H2;1-2H3.
What are the key properties of dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate)?
dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate) has a molecular weight of 859.19 g/mol, XLogP of 9.28, 30 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate) is sourced from PubChem (CID 167596722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).