3-deuterio-4-methylhexane

C7H16 — CID 173217446

IUPAC3-deuterio-4-methylhexane
SMILES[2H]C(CC)C(C)CC
InChIInChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3/i6D
InChIKeyVLJXXKKOSFGPHI-RAMDWTOOSA-N
MW101.21 g/mol
LogP2.83
Rot. Bonds3

About 3-deuterio-4-methylhexane

3-deuterio-4-methylhexane (PubChem CID 173217446) has the molecular formula C7H16 and a molecular weight of 101.21 g/mol. Its IUPAC name is 3-deuterio-4-methylhexane.

Molecular Properties

Compound Name3-deuterio-4-methylhexane
PubChem CID173217446
Molecular FormulaC7H16
Molecular Weight101.21 g/mol
Exact Mass101.13
IUPAC Name3-deuterio-4-methylhexane
SMILES[2H]C(CC)C(C)CC
InChIInChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3/i6D
InChIKeyVLJXXKKOSFGPHI-RAMDWTOOSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.21
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

methane;3-methylpentane
CID 157218592
3-methylpentane;hydrate
CID 144914279
methane;3-methylpentane
CID 153359275
3-methylpentane;propane
CID 123266773
ethane;3-methylpentane
CID 91147782
(3R,6R)-3,6-dimethylnonane
CID 170848352
3,5-dimethylheptane;ethane
CID 172617343
3-(deuteriomethyl)pentane
CID 58682652
3-methylpentane;trimethoxysilane
CID 175171853
chloro-dimethyl-(2-methylbutyl)silane
CID 53422843
N,N-dimethylmethanamine;3-methylhexane
CID 156791587
3-methylheptane;nickel
CID 158967838

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-4-methylhexane?
The IUPAC name of 3-deuterio-4-methylhexane (CID 173217446) is 3-deuterio-4-methylhexane.
What is the SMILES notation for 3-deuterio-4-methylhexane?
The canonical SMILES for 3-deuterio-4-methylhexane is [2H]C(CC)C(C)CC.
What is the InChIKey of 3-deuterio-4-methylhexane?
The InChIKey is VLJXXKKOSFGPHI-RAMDWTOOSA-N. The full InChI is InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3/i6D.
What are the key properties of 3-deuterio-4-methylhexane?
3-deuterio-4-methylhexane has a molecular weight of 101.21 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-4-methylhexane is sourced from PubChem (CID 173217446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).