deuteriomethyl 2-methylidenebutanoate

C6H10O2 — CID 174392551

IUPACdeuteriomethyl 2-methylidenebutanoate
SMILES[2H]COC(=O)C(=C)CC
InChIInChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h2,4H2,1,3H3/i3D
InChIKeyJKJJSJJGBZXUQV-WFVSFCRTSA-N
MW115.15 g/mol
LogP1.13
Rot. Bonds3

About deuteriomethyl 2-methylidenebutanoate

deuteriomethyl 2-methylidenebutanoate (PubChem CID 174392551) has the molecular formula C6H10O2 and a molecular weight of 115.15 g/mol. Its IUPAC name is deuteriomethyl 2-methylidenebutanoate.

Molecular Properties

Compound Namedeuteriomethyl 2-methylidenebutanoate
PubChem CID174392551
Molecular FormulaC6H10O2
Molecular Weight115.15 g/mol
Exact Mass115.07
IUPAC Namedeuteriomethyl 2-methylidenebutanoate
SMILES[2H]COC(=O)C(=C)CC
InChIInChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h2,4H2,1,3H3/i3D
InChIKeyJKJJSJJGBZXUQV-WFVSFCRTSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.15
LogP ≤ 51.13
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

hydron;methyl 2-methylidenebutanoate
CID 174760127
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
chloromethane;methylamino 2-methylidenebutanoate
CID 159451589
2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate
CID 87762003
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562
2-sulfanylideneethyl 2-methylidenebutanoate
CID 54364381
(2-methoxy-2-oxoethyl) 2-methylidenebutanoate
CID 137398094
butanoyl 2-methylidenebutanoate
CID 170553268
prop-2-enyl 2-methylidenebutanoate
CID 12684713
(2H)chlorane;2-methylidenebutanoic acid
CID 159149807
methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate
CID 123196438
amino 2-methylidenebutanoate;phosphoric acid
CID 159978607

Frequently Asked Questions

What is the IUPAC name of deuteriomethyl 2-methylidenebutanoate?
The IUPAC name of deuteriomethyl 2-methylidenebutanoate (CID 174392551) is deuteriomethyl 2-methylidenebutanoate.
What is the SMILES notation for deuteriomethyl 2-methylidenebutanoate?
The canonical SMILES for deuteriomethyl 2-methylidenebutanoate is [2H]COC(=O)C(=C)CC.
What is the InChIKey of deuteriomethyl 2-methylidenebutanoate?
The InChIKey is JKJJSJJGBZXUQV-WFVSFCRTSA-N. The full InChI is InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h2,4H2,1,3H3/i3D.
What are the key properties of deuteriomethyl 2-methylidenebutanoate?
deuteriomethyl 2-methylidenebutanoate has a molecular weight of 115.15 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriomethyl 2-methylidenebutanoate is sourced from PubChem (CID 174392551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).