1-deuteriobutane;1-deuteriopropane

C7H18 — CID 158543987

IUPAC1-deuteriobutane;1-deuteriopropane
SMILES[2H]CCC.[2H]CCCC
InChIInChI=1S/C4H10.C3H8/c1-3-4-2;1-3-2/h3-4H2,1-2H3;3H2,1-2H3/i2*1D
InChIKeyHOWJQLVNDUGZBI-JDNDXYCVSA-N
MW104.23 g/mol
LogP3.22
Rot. Bonds3

About 1-deuteriobutane;1-deuteriopropane

1-deuteriobutane;1-deuteriopropane (PubChem CID 158543987) has the molecular formula C7H18 and a molecular weight of 104.23 g/mol. Its IUPAC name is 1-deuteriobutane;1-deuteriopropane.

Molecular Properties

Compound Name1-deuteriobutane;1-deuteriopropane
PubChem CID158543987
Molecular FormulaC7H18
Molecular Weight104.23 g/mol
Exact Mass104.15
IUPAC Name1-deuteriobutane;1-deuteriopropane
SMILES[2H]CCC.[2H]CCCC
InChIInChI=1S/C4H10.C3H8/c1-3-4-2;1-3-2/h3-4H2,1-2H3;3H2,1-2H3/i2*1D
InChIKeyHOWJQLVNDUGZBI-JDNDXYCVSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 158758097
butane;λ2-stannane;hydrate
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1-deuteriononadecane
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1-deuterioheptane
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1,7-dideuterioheptane
CID 150574490
1,16-dideuteriohexadecane
CID 150004781
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CID 19855579
butane;methane
CID 158764755
butane;methane
CID 169432073
butane;octahydrofluoride
CID 173254735

Frequently Asked Questions

What is the IUPAC name of 1-deuteriobutane;1-deuteriopropane?
The IUPAC name of 1-deuteriobutane;1-deuteriopropane (CID 158543987) is 1-deuteriobutane;1-deuteriopropane.
What is the SMILES notation for 1-deuteriobutane;1-deuteriopropane?
The canonical SMILES for 1-deuteriobutane;1-deuteriopropane is [2H]CCC.[2H]CCCC.
What is the InChIKey of 1-deuteriobutane;1-deuteriopropane?
The InChIKey is HOWJQLVNDUGZBI-JDNDXYCVSA-N. The full InChI is InChI=1S/C4H10.C3H8/c1-3-4-2;1-3-2/h3-4H2,1-2H3;3H2,1-2H3/i2*1D.
What are the key properties of 1-deuteriobutane;1-deuteriopropane?
1-deuteriobutane;1-deuteriopropane has a molecular weight of 104.23 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuteriobutane;1-deuteriopropane is sourced from PubChem (CID 158543987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).