ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate

C18H34O9 — CID 155101057

IUPACethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)C(=C)C.CCC(CO)(CO)CO.OCCO
InChIInChI=1S/C10H14O4.C6H14O3.C2H6O2/c1-7(2)9(11)13-5-6-14-10(12)8(3)4;1-2-6(3-7,4-8)5-9;3-1-2-4/h1,3,5-6H2,2,4H3;7-9H,2-5H2,1H3;3-4H,1-2H2
InChIKeyVJJPPKFMPAEJFK-UHFFFAOYSA-N
MW394.46 g/mol
LogP-0.44
Rot. Bonds10

About ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate

ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate (PubChem CID 155101057) has the molecular formula C18H34O9 and a molecular weight of 394.46 g/mol. Its IUPAC name is ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
PubChem CID155101057
Molecular FormulaC18H34O9
Molecular Weight394.46 g/mol
Exact Mass394.22
IUPAC Nameethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)C(=C)C.CCC(CO)(CO)CO.OCCO
InChIInChI=1S/C10H14O4.C6H14O3.C2H6O2/c1-7(2)9(11)13-5-6-14-10(12)8(3)4;1-2-6(3-7,4-8)5-9;3-1-2-4/h1,3,5-6H2,2,4H3;7-9H,2-5H2,1H3;3-4H,1-2H2
InChIKeyVJJPPKFMPAEJFK-UHFFFAOYSA-N
XLogP-0.44
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 158139440
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
2,2-bis(hydroxymethyl)propane-1,3-diol;nonyl 2-methylprop-2-enoate
CID 157244927
[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate
CID 87795028
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate
CID 91932556
2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
CID 87376930
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropan-2-ol
CID 161086625
2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 19001742
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
2-(2-methylprop-2-enoyloxy)ethyl 2-methylidenebutanoate
CID 87287527
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid)
CID 162192906

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate?
The IUPAC name of ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate (CID 155101057) is ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate?
The canonical SMILES for ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)C(=C)C.CCC(CO)(CO)CO.OCCO.
What is the InChIKey of ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate?
The InChIKey is VJJPPKFMPAEJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4.C6H14O3.C2H6O2/c1-7(2)9(11)13-5-6-14-10(12)8(3)4;1-2-6(3-7,4-8)5-9;3-1-2-4/h1,3,5-6H2,2,4H3;7-9H,2-5H2,1H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate?
ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate has a molecular weight of 394.46 g/mol, XLogP of -0.44, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155101057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).