acetic acid;deuteriomethane;2-methylpentane

C9H22O2 — CID 158669064

IUPACacetic acid;deuteriomethane;2-methylpentane
SMILESCC(=O)O.CCCC(C)C.[2H]C
InChIInChI=1S/C6H14.C2H4O2.CH4/c1-4-5-6(2)3;1-2(3)4;/h6H,4-5H2,1-3H3;1H3,(H,3,4);1H4/i;;1D
InChIKeyDEMGJWPXTMRSIE-PRQZKWGPSA-N
MW163.28 g/mol
LogP3.17
Rot. Bonds2

About acetic acid;deuteriomethane;2-methylpentane

acetic acid;deuteriomethane;2-methylpentane (PubChem CID 158669064) has the molecular formula C9H22O2 and a molecular weight of 163.28 g/mol. Its IUPAC name is acetic acid;deuteriomethane;2-methylpentane.

Molecular Properties

Compound Nameacetic acid;deuteriomethane;2-methylpentane
PubChem CID158669064
Molecular FormulaC9H22O2
Molecular Weight163.28 g/mol
Exact Mass163.17
IUPAC Nameacetic acid;deuteriomethane;2-methylpentane
SMILESCC(=O)O.CCCC(C)C.[2H]C
InChIInChI=1S/C6H14.C2H4O2.CH4/c1-4-5-6(2)3;1-2(3)4;/h6H,4-5H2,1-3H3;1H3,(H,3,4);1H4/i;;1D
InChIKeyDEMGJWPXTMRSIE-PRQZKWGPSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

butanoic acid;2-methylpentane
CID 87252946
methane;2-methylpentane;propane
CID 161026516
ethane;methane;bis(2-methylpentane)
CID 142143156
2-methylpentane
CID 7892
acetic acid;2-methylbutane
CID 172862544
ethyl acetate;tris(2-methylpentane)
CID 173095703
ethane;2-methylpentane
CID 143713716
2-methylpentane;hydroiodide
CID 160726714
azane;2-methylpentane
CID 87098569
azane;2-methylpentane
CID 18347292
2-methylpentane;2-methylpentan-3-one
CID 160798944
acetic acid;3-methylbutylgermane
CID 175120417

Frequently Asked Questions

What is the IUPAC name of acetic acid;deuteriomethane;2-methylpentane?
The IUPAC name of acetic acid;deuteriomethane;2-methylpentane (CID 158669064) is acetic acid;deuteriomethane;2-methylpentane.
What is the SMILES notation for acetic acid;deuteriomethane;2-methylpentane?
The canonical SMILES for acetic acid;deuteriomethane;2-methylpentane is CC(=O)O.CCCC(C)C.[2H]C.
What is the InChIKey of acetic acid;deuteriomethane;2-methylpentane?
The InChIKey is DEMGJWPXTMRSIE-PRQZKWGPSA-N. The full InChI is InChI=1S/C6H14.C2H4O2.CH4/c1-4-5-6(2)3;1-2(3)4;/h6H,4-5H2,1-3H3;1H3,(H,3,4);1H4/i;;1D.
What are the key properties of acetic acid;deuteriomethane;2-methylpentane?
acetic acid;deuteriomethane;2-methylpentane has a molecular weight of 163.28 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;deuteriomethane;2-methylpentane is sourced from PubChem (CID 158669064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).