hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane

C84H204O36 — CID 160775085

IUPAChexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=CC(=O)OCO.C=CC(=O)OCO.C=CC(=O)OCO.C=CC(=O)OCO.C=CC(=O)OCO.C=CC(=O)OCO
InChIInChI=1S/6C5H8O3.6C4H6O3.30CH4/c6*1-4(2)5(7)8-3-6;6*1-2-4(6)7-3-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6*6H,1,3H2,2H3;6*2,5H,1,3H2;30*1H4
InChIKeyRZVJQLVZVSAZCS-UHFFFAOYSA-N
MW1790.52 g/mol
LogP17.41
Rot. Bonds24

About hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane

hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane (PubChem CID 160775085) has the molecular formula C84H204O36 and a molecular weight of 1790.52 g/mol. Its IUPAC name is hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane.

Molecular Properties

Compound Namehexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane
PubChem CID160775085
Molecular FormulaC84H204O36
Molecular Weight1790.52 g/mol
Exact Mass1789.41
IUPAC Namehexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=CC(=O)OCO.C=CC(=O)OCO.C=CC(=O)OCO.C=CC(=O)OCO.C=CC(=O)OCO.C=CC(=O)OCO
InChIInChI=1S/6C5H8O3.6C4H6O3.30CH4/c6*1-4(2)5(7)8-3-6;6*1-2-4(6)7-3-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6*6H,1,3H2,2H3;6*2,5H,1,3H2;30*1H4
InChIKeyRZVJQLVZVSAZCS-UHFFFAOYSA-N
XLogP17.41
TPSA558.36 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001790.52
LogP ≤ 517.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl prop-2-enoate;hydroxymethyl 2-methylprop-2-enoate
CID 159156853
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
azane;hydroxymethyl 2-methylprop-2-enoate
CID 172791973
tris(hydroxymethyl 2-methylprop-2-enoate);propane
CID 157070076
hydroxymethyl prop-2-enoate;hydrate
CID 88522890
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-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate
CID 160886159
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
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
[dimethyl(prop-2-enoyloxymethyl)silyl]methyl 2-methylprop-2-enoate
CID 150664135
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067

Frequently Asked Questions

What is the IUPAC name of hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane?
The IUPAC name of hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane (CID 160775085) is hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane.
What is the SMILES notation for hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane?
The canonical SMILES for hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=C(C)C(=O)OCO.C=CC(=O)OCO.C=CC(=O)OCO.C=CC(=O)OCO.C=CC(=O)OCO.C=CC(=O)OCO.C=CC(=O)OCO.
What is the InChIKey of hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane?
The InChIKey is RZVJQLVZVSAZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/6C5H8O3.6C4H6O3.30CH4/c6*1-4(2)5(7)8-3-6;6*1-2-4(6)7-3-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6*6H,1,3H2,2H3;6*2,5H,1,3H2;30*1H4.
What are the key properties of hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane?
hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane has a molecular weight of 1790.52 g/mol, XLogP of 17.41, 24 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(hydroxymethyl 2-methylprop-2-enoate);hexakis(hydroxymethyl prop-2-enoate);methane is sourced from PubChem (CID 160775085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).