3-(deuteriomethyl)pentane

C6H14 — CID 58682652

IUPAC3-(deuteriomethyl)pentane
SMILES[2H]CC(CC)CC
InChIInChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3/i3D
InChIKeyPFEOZHBOMNWTJB-WFVSFCRTSA-N
MW87.18 g/mol
LogP2.44
Rot. Bonds3

About 3-(deuteriomethyl)pentane

3-(deuteriomethyl)pentane (PubChem CID 58682652) has the molecular formula C6H14 and a molecular weight of 87.18 g/mol. Its IUPAC name is 3-(deuteriomethyl)pentane.

Molecular Properties

Compound Name3-(deuteriomethyl)pentane
PubChem CID58682652
Molecular FormulaC6H14
Molecular Weight87.18 g/mol
Exact Mass87.12
IUPAC Name3-(deuteriomethyl)pentane
SMILES[2H]CC(CC)CC
InChIInChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3/i3D
InChIKeyPFEOZHBOMNWTJB-WFVSFCRTSA-N
XLogP2.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.18
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-deuterio-2-(fluoromethyl)butane
CID 91119246
3-methylpentane;hydrate
CID 144914279
methane;3-methylpentane
CID 157218592
methane;3-methylpentane
CID 153359275
3-methylpentane;propane
CID 123266773
ethane;3-methylpentane
CID 91147782
3-deuterio-4-methylhexane
CID 173217446
3,5-dimethylheptane;ethane
CID 172617343
dichloro(2-methylbutyl)borane
CID 119096300
2-methylbutane-1-tellurol
CID 174450990
(2S)-2-methylbutane-1-selenol
CID 175184280
acetylene;ethane;3-methylpentane;propane
CID 143705259

Frequently Asked Questions

What is the IUPAC name of 3-(deuteriomethyl)pentane?
The IUPAC name of 3-(deuteriomethyl)pentane (CID 58682652) is 3-(deuteriomethyl)pentane.
What is the SMILES notation for 3-(deuteriomethyl)pentane?
The canonical SMILES for 3-(deuteriomethyl)pentane is [2H]CC(CC)CC.
What is the InChIKey of 3-(deuteriomethyl)pentane?
The InChIKey is PFEOZHBOMNWTJB-WFVSFCRTSA-N. The full InChI is InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3/i3D.
What are the key properties of 3-(deuteriomethyl)pentane?
3-(deuteriomethyl)pentane has a molecular weight of 87.18 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(deuteriomethyl)pentane is sourced from PubChem (CID 58682652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).