2-propan-2-ylcycloheptadecane-1,3-dione

C20H36O2 — CID 173164440

IUPAC2-propan-2-ylcycloheptadecane-1,3-dione
SMILESCC(C)C1C(=O)CCCCCCCCCCCCCCC1=O
InChIInChI=1S/C20H36O2/c1-17(2)20-18(21)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(20)22/h17,20H,3-16H2,1-2H3
InChIKeyIBZIFODRFMXNAK-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.87
Rot. Bonds1

About 2-propan-2-ylcycloheptadecane-1,3-dione

2-propan-2-ylcycloheptadecane-1,3-dione (PubChem CID 173164440) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 2-propan-2-ylcycloheptadecane-1,3-dione.

Molecular Properties

Compound Name2-propan-2-ylcycloheptadecane-1,3-dione
PubChem CID173164440
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name2-propan-2-ylcycloheptadecane-1,3-dione
SMILESCC(C)C1C(=O)CCCCCCCCCCCCCCC1=O
InChIInChI=1S/C20H36O2/c1-17(2)20-18(21)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(20)22/h17,20H,3-16H2,1-2H3
InChIKeyIBZIFODRFMXNAK-UHFFFAOYSA-N
XLogP5.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-oxobutan-2-yl)cyclohexane-1,3-dione
CID 43829360
cyclododecanone;2-methylpropane
CID 174689717
2-(1-nitrosoethyl)cyclotridecan-1-one
CID 91250049
cis-(2S,3R)-3-methyl-2-propan-2-ylcyclohexan-1-one
CID 126671040
14-propan-2-yl-oxacyclohexadecan-2-one
CID 123475189
15-propan-2-yl-1-azabicyclo[11.3.0]hexadecane-2,12-dione
CID 166858151
cyclohexanone;bis(propan-2-ol)
CID 163612877
cyclohexanone;propan-2-ol
CID 21257602
2-[(4-propan-2-ylpiperidin-1-yl)methyl]cycloheptan-1-one
CID 103502471
(2S)-2-propan-2-ylthiolan-3-one
CID 22859542
ethane;3-propan-2-yloxolane-2,4-dione
CID 169243997
(2S)-2-[(2S)-butan-2-yl]cyclohexan-1-one
CID 6992619

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylcycloheptadecane-1,3-dione?
The IUPAC name of 2-propan-2-ylcycloheptadecane-1,3-dione (CID 173164440) is 2-propan-2-ylcycloheptadecane-1,3-dione.
What is the SMILES notation for 2-propan-2-ylcycloheptadecane-1,3-dione?
The canonical SMILES for 2-propan-2-ylcycloheptadecane-1,3-dione is CC(C)C1C(=O)CCCCCCCCCCCCCCC1=O.
What is the InChIKey of 2-propan-2-ylcycloheptadecane-1,3-dione?
The InChIKey is IBZIFODRFMXNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-17(2)20-18(21)15-13-11-9-7-5-3-4-6-8-10-12-14-16-19(20)22/h17,20H,3-16H2,1-2H3.
What are the key properties of 2-propan-2-ylcycloheptadecane-1,3-dione?
2-propan-2-ylcycloheptadecane-1,3-dione has a molecular weight of 308.51 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylcycloheptadecane-1,3-dione is sourced from PubChem (CID 173164440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).