butan-2-one;cycloheptanone

C11H20O2 — CID 174930229

IUPACbutan-2-one;cycloheptanone
SMILESCCC(C)=O.O=C1CCCCCC1
InChIInChI=1S/C7H12O.C4H8O/c8-7-5-3-1-2-4-6-7;1-3-4(2)5/h1-6H2;3H2,1-2H3
InChIKeyZHSNGDCXWLEKBR-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.90
Rot. Bonds1

About butan-2-one;cycloheptanone

butan-2-one;cycloheptanone (PubChem CID 174930229) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is butan-2-one;cycloheptanone.

Molecular Properties

Compound Namebutan-2-one;cycloheptanone
PubChem CID174930229
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namebutan-2-one;cycloheptanone
SMILESCCC(C)=O.O=C1CCCCCC1
InChIInChI=1S/C7H12O.C4H8O/c8-7-5-3-1-2-4-6-7;1-3-4(2)5/h1-6H2;3H2,1-2H3
InChIKeyZHSNGDCXWLEKBR-UHFFFAOYSA-N
XLogP2.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;cycloheptanone?
The IUPAC name of butan-2-one;cycloheptanone (CID 174930229) is butan-2-one;cycloheptanone.
What is the SMILES notation for butan-2-one;cycloheptanone?
The canonical SMILES for butan-2-one;cycloheptanone is CCC(C)=O.O=C1CCCCCC1.
What is the InChIKey of butan-2-one;cycloheptanone?
The InChIKey is ZHSNGDCXWLEKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C4H8O/c8-7-5-3-1-2-4-6-7;1-3-4(2)5/h1-6H2;3H2,1-2H3.
What are the key properties of butan-2-one;cycloheptanone?
butan-2-one;cycloheptanone has a molecular weight of 184.28 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;cycloheptanone is sourced from PubChem (CID 174930229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).