methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate

C27H54O10 — CID 161182870

IUPACmethane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate
SMILESC.C.C.C.C=C(C)C(=O)OCCOC(=O)CCCCCO.C=CC(=O)OCCOC(=O)CCCCCO
InChIInChI=1S/C12H20O5.C11H18O5.4CH4/c1-10(2)12(15)17-9-8-16-11(14)6-4-3-5-7-13;1-2-10(13)15-8-9-16-11(14)6-4-3-5-7-12;;;;/h13H,1,3-9H2,2H3;2,12H,1,3-9H2;4*1H4
InChIKeyUSRWMLSXMPUDFV-UHFFFAOYSA-N
MW538.72 g/mol
LogP4.56
Rot. Bonds18

About methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate

methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate (PubChem CID 161182870) has the molecular formula C27H54O10 and a molecular weight of 538.72 g/mol. Its IUPAC name is methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate.

Molecular Properties

Compound Namemethane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate
PubChem CID161182870
Molecular FormulaC27H54O10
Molecular Weight538.72 g/mol
Exact Mass538.37
IUPAC Namemethane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate
SMILESC.C.C.C.C=C(C)C(=O)OCCOC(=O)CCCCCO.C=CC(=O)OCCOC(=O)CCCCCO
InChIInChI=1S/C12H20O5.C11H18O5.4CH4/c1-10(2)12(15)17-9-8-16-11(14)6-4-3-5-7-13;1-2-10(13)15-8-9-16-11(14)6-4-3-5-7-12;;;;/h13H,1,3-9H2,2H3;2,12H,1,3-9H2;4*1H4
InChIKeyUSRWMLSXMPUDFV-UHFFFAOYSA-N
XLogP4.56
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.72
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
bis(2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate);bis(2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate)
CID 160660181
4-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(2-prop-2-enoyloxyethyl) (E)-but-2-enedioate
CID 178063715
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate
CID 160886159
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 159354100
[2,2-bis(prop-2-enoyloxymethyl)-3-[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]propyl] 6-prop-2-enoyloxyhexanoate;2-[2-(hydroxymethyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]propoxy]ethyl 2-methylprop-2-enoate;[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl] 6-prop-2-enoyloxyhexanoate
CID 158837817
2-hydroxyethyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 87841957

Frequently Asked Questions

What is the IUPAC name of methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate?
The IUPAC name of methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate (CID 161182870) is methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate.
What is the SMILES notation for methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate?
The canonical SMILES for methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate is C.C.C.C.C=C(C)C(=O)OCCOC(=O)CCCCCO.C=CC(=O)OCCOC(=O)CCCCCO.
What is the InChIKey of methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate?
The InChIKey is USRWMLSXMPUDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5.C11H18O5.4CH4/c1-10(2)12(15)17-9-8-16-11(14)6-4-3-5-7-13;1-2-10(13)15-8-9-16-11(14)6-4-3-5-7-12;;;;/h13H,1,3-9H2,2H3;2,12H,1,3-9H2;4*1H4.
What are the key properties of methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate?
methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate has a molecular weight of 538.72 g/mol, XLogP of 4.56, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate is sourced from PubChem (CID 161182870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).