1,1,2,2,2-pentadeuterioethyl pent-4-enoate

C7H12O2 — CID 169445408

IUPAC1,1,2,2,2-pentadeuterioethyl pent-4-enoate
SMILES[2H]C([2H])([2H])C([2H])([2H])OC(=O)CCC=C
InChIInChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h3H,1,4-6H2,2H3/i2D3,4D2
InChIKeyPTVSRINJXWDIKP-PVGOWFQYSA-N
MW133.20 g/mol
LogP1.52
Rot. Bonds5

About 1,1,2,2,2-pentadeuterioethyl pent-4-enoate

1,1,2,2,2-pentadeuterioethyl pent-4-enoate (PubChem CID 169445408) has the molecular formula C7H12O2 and a molecular weight of 133.20 g/mol. Its IUPAC name is 1,1,2,2,2-pentadeuterioethyl pent-4-enoate.

Molecular Properties

Compound Name1,1,2,2,2-pentadeuterioethyl pent-4-enoate
PubChem CID169445408
Molecular FormulaC7H12O2
Molecular Weight133.20 g/mol
Exact Mass133.12
IUPAC Name1,1,2,2,2-pentadeuterioethyl pent-4-enoate
SMILES[2H]C([2H])([2H])C([2H])([2H])OC(=O)CCC=C
InChIInChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h3H,1,4-6H2,2H3/i2D3,4D2
InChIKeyPTVSRINJXWDIKP-PVGOWFQYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.20
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl pent-4-enoate;dihydrochloride
CID 175912482
hydroxymethyl pent-4-enoate
CID 175918381
aminomethyl pent-4-enoate
CID 123806014
1,1,2,2,2-pentadeuterioethyl propanoate
CID 171380525
pent-4-enyl pent-4-enoate
CID 86018729
1,1,2,2,2-pentadeuterioethyl 2-prop-2-enylpent-4-enoate
CID 171382049
[2-(methylamino)-2-oxoethyl] pent-4-enoate
CID 163471503
bis(2-methylidenehex-5-enyl) butanedioate
CID 88717652
[(2R)-2-(pent-4-enoylamino)propyl] pent-4-enoate
CID 6709762
ethyl hept-6-enoate
CID 560341
butan-2-yl pent-4-enoate
CID 58193499
acetyloxysulfanyl pent-4-enoate
CID 88656098

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentadeuterioethyl pent-4-enoate?
The IUPAC name of 1,1,2,2,2-pentadeuterioethyl pent-4-enoate (CID 169445408) is 1,1,2,2,2-pentadeuterioethyl pent-4-enoate.
What is the SMILES notation for 1,1,2,2,2-pentadeuterioethyl pent-4-enoate?
The canonical SMILES for 1,1,2,2,2-pentadeuterioethyl pent-4-enoate is [2H]C([2H])([2H])C([2H])([2H])OC(=O)CCC=C.
What is the InChIKey of 1,1,2,2,2-pentadeuterioethyl pent-4-enoate?
The InChIKey is PTVSRINJXWDIKP-PVGOWFQYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5-6-7(8)9-4-2/h3H,1,4-6H2,2H3/i2D3,4D2.
What are the key properties of 1,1,2,2,2-pentadeuterioethyl pent-4-enoate?
1,1,2,2,2-pentadeuterioethyl pent-4-enoate has a molecular weight of 133.20 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentadeuterioethyl pent-4-enoate is sourced from PubChem (CID 169445408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).