1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 2-(trideuteriomethyl)prop-2-enoate

C8H14O2 — CID 59100581

IUPAC1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 2-(trideuteriomethyl)prop-2-enoate
SMILES[2H]C([2H])([2H])C(=C)C(=O)OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3/i1D3,3D3,4D2,5D2,6D2
InChIKeySOGAXMICEFXMKE-FNIDOOINSA-N
MW154.27 g/mol
LogP1.91
Rot. Bonds6

About 1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 2-(trideuteriomethyl)prop-2-enoate

1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 2-(trideuteriomethyl)prop-2-enoate (PubChem CID 59100581) has the molecular formula C8H14O2 and a molecular weight of 154.27 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 2-(trideuteriomethyl)prop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 2-(trideuteriomethyl)prop-2-enoate
PubChem CID59100581
Molecular FormulaC8H14O2
Molecular Weight154.27 g/mol
Exact Mass154.17
IUPAC Name1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 2-(trideuteriomethyl)prop-2-enoate
SMILES[2H]C([2H])([2H])C(=C)C(=O)OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3/i1D3,3D3,4D2,5D2,6D2
InChIKeySOGAXMICEFXMKE-FNIDOOINSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.27
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoate
CID 57369475
methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate
CID 131869393
2-(trideuteriomethyl)prop-2-enoic acid
CID 59100582
sodium 2,2,3,3,4,4,5,5,5-nonadeuteriopentanoate
CID 172990096
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
ethyl 2-methylprop-2-enoate
CID 130475774
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
10-phosphanyldecyl 2-methylprop-2-enoate
CID 174956599
1-fluoroethoxymethyl 2-methylprop-2-enoate
CID 59816439
[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-hydroxypropyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoate
CID 173002982
trichlorosilylmethyl 2-methylprop-2-enoate
CID 22457275

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 2-(trideuteriomethyl)prop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 2-(trideuteriomethyl)prop-2-enoate (CID 59100581) is 1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 2-(trideuteriomethyl)prop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 2-(trideuteriomethyl)prop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 2-(trideuteriomethyl)prop-2-enoate is [2H]C([2H])([2H])C(=C)C(=O)OC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 2-(trideuteriomethyl)prop-2-enoate?
The InChIKey is SOGAXMICEFXMKE-FNIDOOINSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-6-10-8(9)7(2)3/h2,4-6H2,1,3H3/i1D3,3D3,4D2,5D2,6D2.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 2-(trideuteriomethyl)prop-2-enoate?
1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 2-(trideuteriomethyl)prop-2-enoate has a molecular weight of 154.27 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonadeuteriobutyl 2-(trideuteriomethyl)prop-2-enoate is sourced from PubChem (CID 59100581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).