2,2-dimethylcyclohexan-1-one;propanoic acid

C11H20O3 — CID 70117547

IUPAC2,2-dimethylcyclohexan-1-one;propanoic acid
SMILESCC1(C)CCCCC1=O.CCC(=O)O
InChIInChI=1S/C8H14O.C3H6O2/c1-8(2)6-4-3-5-7(8)9;1-2-3(4)5/h3-6H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyJHDIEQREWHGRDP-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.64
Rot. Bonds1

About 2,2-dimethylcyclohexan-1-one;propanoic acid

2,2-dimethylcyclohexan-1-one;propanoic acid (PubChem CID 70117547) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2,2-dimethylcyclohexan-1-one;propanoic acid.

Molecular Properties

Compound Name2,2-dimethylcyclohexan-1-one;propanoic acid
PubChem CID70117547
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name2,2-dimethylcyclohexan-1-one;propanoic acid
SMILESCC1(C)CCCCC1=O.CCC(=O)O
InChIInChI=1S/C8H14O.C3H6O2/c1-8(2)6-4-3-5-7(8)9;1-2-3(4)5/h3-6H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyJHDIEQREWHGRDP-UHFFFAOYSA-N
XLogP2.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylcyclohexan-1-one;propanoic acid?
The IUPAC name of 2,2-dimethylcyclohexan-1-one;propanoic acid (CID 70117547) is 2,2-dimethylcyclohexan-1-one;propanoic acid.
What is the SMILES notation for 2,2-dimethylcyclohexan-1-one;propanoic acid?
The canonical SMILES for 2,2-dimethylcyclohexan-1-one;propanoic acid is CC1(C)CCCCC1=O.CCC(=O)O.
What is the InChIKey of 2,2-dimethylcyclohexan-1-one;propanoic acid?
The InChIKey is JHDIEQREWHGRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.C3H6O2/c1-8(2)6-4-3-5-7(8)9;1-2-3(4)5/h3-6H2,1-2H3;2H2,1H3,(H,4,5).
What are the key properties of 2,2-dimethylcyclohexan-1-one;propanoic acid?
2,2-dimethylcyclohexan-1-one;propanoic acid has a molecular weight of 200.28 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylcyclohexan-1-one;propanoic acid is sourced from PubChem (CID 70117547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).