tert-butyl 5,5-dideuterio-2-iodopent-4-enoate

C9H15IO2 — CID 164680378

IUPACtert-butyl 5,5-dideuterio-2-iodopent-4-enoate
SMILES[2H]C([2H])=CCC(I)C(=O)OC(C)(C)C
InChIInChI=1S/C9H15IO2/c1-5-6-7(10)8(11)12-9(2,3)4/h5,7H,1,6H2,2-4H3/i1D2
InChIKeyRCUZHKHSGXHXEN-DICFDUPASA-N
MW284.13 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl 5,5-dideuterio-2-iodopent-4-enoate

tert-butyl 5,5-dideuterio-2-iodopent-4-enoate (PubChem CID 164680378) has the molecular formula C9H15IO2 and a molecular weight of 284.13 g/mol. Its IUPAC name is tert-butyl 5,5-dideuterio-2-iodopent-4-enoate.

Molecular Properties

Compound Nametert-butyl 5,5-dideuterio-2-iodopent-4-enoate
PubChem CID164680378
Molecular FormulaC9H15IO2
Molecular Weight284.13 g/mol
Exact Mass284.02
IUPAC Nametert-butyl 5,5-dideuterio-2-iodopent-4-enoate
SMILES[2H]C([2H])=CCC(I)C(=O)OC(C)(C)C
InChIInChI=1S/C9H15IO2/c1-5-6-7(10)8(11)12-9(2,3)4/h5,7H,1,6H2,2-4H3/i1D2
InChIKeyRCUZHKHSGXHXEN-DICFDUPASA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.13
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
CID 87779163
1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid
CID 87208641
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 53444964
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 56923702
methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 103493270
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 20658002
tert-butyl 2-amino-3-(2-hydroxyethyl)hex-5-enoate
CID 87732561
dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 88989959
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
tert-butyl (2S)-2-amino-3-cyclopropylpropanoate
CID 12018345
prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,5-dideuterio-2-iodopent-4-enoate?
The IUPAC name of tert-butyl 5,5-dideuterio-2-iodopent-4-enoate (CID 164680378) is tert-butyl 5,5-dideuterio-2-iodopent-4-enoate.
What is the SMILES notation for tert-butyl 5,5-dideuterio-2-iodopent-4-enoate?
The canonical SMILES for tert-butyl 5,5-dideuterio-2-iodopent-4-enoate is [2H]C([2H])=CCC(I)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5,5-dideuterio-2-iodopent-4-enoate?
The InChIKey is RCUZHKHSGXHXEN-DICFDUPASA-N. The full InChI is InChI=1S/C9H15IO2/c1-5-6-7(10)8(11)12-9(2,3)4/h5,7H,1,6H2,2-4H3/i1D2.
What are the key properties of tert-butyl 5,5-dideuterio-2-iodopent-4-enoate?
tert-butyl 5,5-dideuterio-2-iodopent-4-enoate has a molecular weight of 284.13 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,5-dideuterio-2-iodopent-4-enoate is sourced from PubChem (CID 164680378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).