hexyl 2-methylidenebutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate

C23H42O8 — CID 87673238

IUPAChexyl 2-methylidenebutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCOCCOCCO.C=C(CC)C(=O)OCCCCCC
InChIInChI=1S/C12H22O6.C11H20O2/c1-11(2)12(14)18-10-9-17-8-7-16-6-5-15-4-3-13;1-4-6-7-8-9-13-11(12)10(3)5-2/h13H,1,3-10H2,2H3;3-9H2,1-2H3
InChIKeyWOUIRECPBPATGA-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.22
Rot. Bonds19

About hexyl 2-methylidenebutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate

hexyl 2-methylidenebutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 87673238) has the molecular formula C23H42O8 and a molecular weight of 446.58 g/mol. Its IUPAC name is hexyl 2-methylidenebutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namehexyl 2-methylidenebutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
PubChem CID87673238
Molecular FormulaC23H42O8
Molecular Weight446.58 g/mol
Exact Mass446.29
IUPAC Namehexyl 2-methylidenebutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOCCOCCOCCO.C=C(CC)C(=O)OCCCCCC
InChIInChI=1S/C12H22O6.C11H20O2/c1-11(2)12(14)18-10-9-17-8-7-16-6-5-15-4-3-13;1-4-6-7-8-9-13-11(12)10(3)5-2/h13H,1,3-10H2,2H3;3-9H2,1-2H3
InChIKeyWOUIRECPBPATGA-UHFFFAOYSA-N
XLogP3.22
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyl 2-methylprop-2-enoate
CID 87263491
2-hydroxyethyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 22757411
2-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102117026
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methylidenebutanoate
CID 88500447
octadecyl 2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]prop-2-enoate
CID 87894967
butan-1-ol;heptyl 2-methylprop-2-enoate
CID 118690093
octatetracontyl 2-methylprop-2-enoate
CID 141233444
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

Frequently Asked Questions

What is the IUPAC name of hexyl 2-methylidenebutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of hexyl 2-methylidenebutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate (CID 87673238) is hexyl 2-methylidenebutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for hexyl 2-methylidenebutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for hexyl 2-methylidenebutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOCCOCCOCCO.C=C(CC)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-methylidenebutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is WOUIRECPBPATGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6.C11H20O2/c1-11(2)12(14)18-10-9-17-8-7-16-6-5-15-4-3-13;1-4-6-7-8-9-13-11(12)10(3)5-2/h13H,1,3-10H2,2H3;3-9H2,1-2H3.
What are the key properties of hexyl 2-methylidenebutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate?
hexyl 2-methylidenebutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 446.58 g/mol, XLogP of 3.22, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-methylidenebutanoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87673238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).