3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate

C8H15O2- — CID 172875389

IUPAC3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate
SMILES[2H]C([2H])(CC)C(C(=O)[O-])C([2H])([2H])CC
InChIInChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1/i5D2,6D2
InChIKeyNIJJYAXOARWZEE-NZLXMSDQSA-M
MW147.23 g/mol
LogP0.95
Rot. Bonds5

About 3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate

3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate (PubChem CID 172875389) has the molecular formula C8H15O2- and a molecular weight of 147.23 g/mol. Its IUPAC name is 3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate.

Molecular Properties

Compound Name3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate
PubChem CID172875389
Molecular FormulaC8H15O2-
Molecular Weight147.23 g/mol
Exact Mass147.13
IUPAC Name3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate
SMILES[2H]C([2H])(CC)C(C(=O)[O-])C([2H])([2H])CC
InChIInChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1/i5D2,6D2
InChIKeyNIJJYAXOARWZEE-NZLXMSDQSA-M
XLogP0.95
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.23
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 13327120
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tris(2-ethylbutanoate);niobium(3+)
CID 173096666
gallium 2-ethylhexanoate
CID 21118224
bis(2-ethylhexanoate);zirconium(2+)
CID 13388286
CID 21474875
CID 21474875
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
tetrakis(2-ethylhexanoate);tin(4+)
CID 22506300
tetrakis(2-ethylhexanoate);thorium(4+)
CID 175390088
bis(copper(1+));bis(2-ethylhexanoate)
CID 21116994

Frequently Asked Questions

What is the IUPAC name of 3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate?
The IUPAC name of 3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate (CID 172875389) is 3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate.
What is the SMILES notation for 3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate?
The canonical SMILES for 3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate is [2H]C([2H])(CC)C(C(=O)[O-])C([2H])([2H])CC.
What is the InChIKey of 3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate?
The InChIKey is NIJJYAXOARWZEE-NZLXMSDQSA-M. The full InChI is InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1/i5D2,6D2.
What are the key properties of 3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate?
3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate has a molecular weight of 147.23 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dideuterio-2-(1,1-dideuteriopropyl)pentanoate is sourced from PubChem (CID 172875389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).