butan-2-one;cyclohexane;propane

C13H28O — CID 90815721

IUPACbutan-2-one;cyclohexane;propane
SMILESC1CCCCC1.CCC.CCC(C)=O
InChIInChI=1S/C6H12.C4H8O.C3H8/c1-2-4-6-5-3-1;1-3-4(2)5;1-3-2/h1-6H2;3H2,1-2H3;3H2,1-2H3
InChIKeyUGGWBJWNLFMIFE-UHFFFAOYSA-N
MW200.37 g/mol
LogP4.74
Rot. Bonds1

About butan-2-one;cyclohexane;propane

butan-2-one;cyclohexane;propane (PubChem CID 90815721) has the molecular formula C13H28O and a molecular weight of 200.37 g/mol. Its IUPAC name is butan-2-one;cyclohexane;propane.

Molecular Properties

Compound Namebutan-2-one;cyclohexane;propane
PubChem CID90815721
Molecular FormulaC13H28O
Molecular Weight200.37 g/mol
Exact Mass200.21
IUPAC Namebutan-2-one;cyclohexane;propane
SMILESC1CCCCC1.CCC.CCC(C)=O
InChIInChI=1S/C6H12.C4H8O.C3H8/c1-2-4-6-5-3-1;1-3-4(2)5;1-3-2/h1-6H2;3H2,1-2H3;3H2,1-2H3
InChIKeyUGGWBJWNLFMIFE-UHFFFAOYSA-N
XLogP4.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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bis(butan-2-one);methane
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butan-2-one;cycloheptanone
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butan-2-one;methanol;hydrate
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CID 175056735
butan-2-one;methane;propan-2-one
CID 157260382
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CID 158086231
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CID 143173024

Frequently Asked Questions

What is the IUPAC name of butan-2-one;cyclohexane;propane?
The IUPAC name of butan-2-one;cyclohexane;propane (CID 90815721) is butan-2-one;cyclohexane;propane.
What is the SMILES notation for butan-2-one;cyclohexane;propane?
The canonical SMILES for butan-2-one;cyclohexane;propane is C1CCCCC1.CCC.CCC(C)=O.
What is the InChIKey of butan-2-one;cyclohexane;propane?
The InChIKey is UGGWBJWNLFMIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.C4H8O.C3H8/c1-2-4-6-5-3-1;1-3-4(2)5;1-3-2/h1-6H2;3H2,1-2H3;3H2,1-2H3.
What are the key properties of butan-2-one;cyclohexane;propane?
butan-2-one;cyclohexane;propane has a molecular weight of 200.37 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;cyclohexane;propane is sourced from PubChem (CID 90815721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).