1,1,2,2,2-pentadeuterioethyl 2-prop-2-enylpent-4-enoate

C10H16O2 — CID 171382049

IUPAC1,1,2,2,2-pentadeuterioethyl 2-prop-2-enylpent-4-enoate
SMILES[2H]C([2H])([2H])C([2H])([2H])OC(=O)C(CC=C)CC=C
InChIInChI=1S/C10H16O2/c1-4-7-9(8-5-2)10(11)12-6-3/h4-5,9H,1-2,6-8H2,3H3/i3D3,6D2
InChIKeyUJPKJTLFVKISHN-SBRIIUNQSA-N
MW173.27 g/mol
LogP2.32
Rot. Bonds7

About 1,1,2,2,2-pentadeuterioethyl 2-prop-2-enylpent-4-enoate

1,1,2,2,2-pentadeuterioethyl 2-prop-2-enylpent-4-enoate (PubChem CID 171382049) has the molecular formula C10H16O2 and a molecular weight of 173.27 g/mol. Its IUPAC name is 1,1,2,2,2-pentadeuterioethyl 2-prop-2-enylpent-4-enoate.

Molecular Properties

Compound Name1,1,2,2,2-pentadeuterioethyl 2-prop-2-enylpent-4-enoate
PubChem CID171382049
Molecular FormulaC10H16O2
Molecular Weight173.27 g/mol
Exact Mass173.15
IUPAC Name1,1,2,2,2-pentadeuterioethyl 2-prop-2-enylpent-4-enoate
SMILES[2H]C([2H])([2H])C([2H])([2H])OC(=O)C(CC=C)CC=C
InChIInChI=1S/C10H16O2/c1-4-7-9(8-5-2)10(11)12-6-3/h4-5,9H,1-2,6-8H2,3H3/i3D3,6D2
InChIKeyUJPKJTLFVKISHN-SBRIIUNQSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.27
LogP ≤ 52.32
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

1,1,2,2,2-pentadeuterioethyl pent-4-enoate
CID 169445408
1,1,2,2,2-pentadeuterioethyl 2-decyldodecanoate
CID 171382202
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
2,5-bis(prop-2-enyl)hexanediamide
CID 121007809
fluoro 2-(fluoromethyl)pent-4-enoate
CID 174381928
dibutyl 2-prop-2-enylbutanedioate
CID 13194779
2-prop-2-enylpent-4-enethioic S-acid
CID 88624358
3-ethylhex-5-en-2-one
CID 58995117
ethyl (E)-2-prop-2-enylhept-5-enoate
CID 134916803
pent-4-en-2-yl 2,2,2-triaminoacetate
CID 173458415
methyl 2-aminopent-4-enoate
CID 10877146

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentadeuterioethyl 2-prop-2-enylpent-4-enoate?
The IUPAC name of 1,1,2,2,2-pentadeuterioethyl 2-prop-2-enylpent-4-enoate (CID 171382049) is 1,1,2,2,2-pentadeuterioethyl 2-prop-2-enylpent-4-enoate.
What is the SMILES notation for 1,1,2,2,2-pentadeuterioethyl 2-prop-2-enylpent-4-enoate?
The canonical SMILES for 1,1,2,2,2-pentadeuterioethyl 2-prop-2-enylpent-4-enoate is [2H]C([2H])([2H])C([2H])([2H])OC(=O)C(CC=C)CC=C.
What is the InChIKey of 1,1,2,2,2-pentadeuterioethyl 2-prop-2-enylpent-4-enoate?
The InChIKey is UJPKJTLFVKISHN-SBRIIUNQSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-7-9(8-5-2)10(11)12-6-3/h4-5,9H,1-2,6-8H2,3H3/i3D3,6D2.
What are the key properties of 1,1,2,2,2-pentadeuterioethyl 2-prop-2-enylpent-4-enoate?
1,1,2,2,2-pentadeuterioethyl 2-prop-2-enylpent-4-enoate has a molecular weight of 173.27 g/mol, XLogP of 2.32, 7 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 2-prop-2-enylpent-4-enoate is sourced from PubChem (CID 171382049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).