hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate

C23H44HeHf2O5 — CID 162080101

IUPAChafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate
SMILESC.C.C.C.C=C(C)C(=O)OCCOCC(=O)OC1(C)C2CC3CC(C2)CC1C3.[He].[Hf].[Hf]
InChIInChI=1S/C19H28O5.4CH4.He.2Hf/c1-12(2)18(21)23-5-4-22-11-17(20)24-19(3)15-7-13-6-14(9-15)10-16(19)8-13;;;;;;;/h13-16H,1,4-11H2,2-3H3;4*1H4;;;
InChIKeyZCFNJJPZAXUVIT-UHFFFAOYSA-N
MW761.58 g/mol
LogP5.42
Rot. Bonds7

About hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate

hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate (PubChem CID 162080101) has the molecular formula C23H44HeHf2O5 and a molecular weight of 761.58 g/mol. Its IUPAC name is hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namehafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate
PubChem CID162080101
Molecular FormulaC23H44HeHf2O5
Molecular Weight761.58 g/mol
Exact Mass764.21
IUPAC Namehafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate
SMILESC.C.C.C.C=C(C)C(=O)OCCOCC(=O)OC1(C)C2CC3CC(C2)CC1C3.[He].[Hf].[Hf]
InChIInChI=1S/C19H28O5.4CH4.He.2Hf/c1-12(2)18(21)23-5-4-22-11-17(20)24-19(3)15-7-13-6-14(9-15)10-16(19)8-13;;;;;;;/h13-16H,1,4-11H2,2-3H3;4*1H4;;;
InChIKeyZCFNJJPZAXUVIT-UHFFFAOYSA-N
XLogP5.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-Ethyl-2-methacryloyloxyadamantane
CID 9813645
2-Methyl-2-adamantyl methacrylate
CID 9837566
2-Isopropyl-2-methacryloyloxyadamantane
CID 12097425
(2-Methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 159649744
2-(Methoxymethyl)adamantan-2-yl 2-methylacrylate
CID 58800752
[2-[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-fluoroprop-2-enoate
CID 58105918
[2-[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58105948
[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate
CID 58758076
[2-[(2-Ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoroprop-2-enoate
CID 58758077
[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975618
[2-[(2-Ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975620
[2-(2,2,2-Trifluoroacetyl)oxy-2-adamantyl]methyl 2-methylprop-2-enoate
CID 68226009

Frequently Asked Questions

What is the IUPAC name of hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate (CID 162080101) is hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate is C.C.C.C.C=C(C)C(=O)OCCOCC(=O)OC1(C)C2CC3CC(C2)CC1C3.[He].[Hf].[Hf].
What is the InChIKey of hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is ZCFNJJPZAXUVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5.4CH4.He.2Hf/c1-12(2)18(21)23-5-4-22-11-17(20)24-19(3)15-7-13-6-14(9-15)10-16(19)8-13;;;;;;;/h13-16H,1,4-11H2,2-3H3;4*1H4;;;.
What are the key properties of hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate?
hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 761.58 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 162080101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).