ethylbenzene;3-propylcyclopentane-1,2-dione

C16H22O2 — CID 162740735

IUPACethylbenzene;3-propylcyclopentane-1,2-dione
SMILESCCCC1CCC(=O)C1=O.CCc1ccccc1
InChIInChI=1S/C8H12O2.C8H10/c1-2-3-6-4-5-7(9)8(6)10;1-2-8-6-4-3-5-7-8/h6H,2-5H2,1H3;3-7H,2H2,1H3
InChIKeyZUPWFTPAZGCEJD-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.58
Rot. Bonds3

About ethylbenzene;3-propylcyclopentane-1,2-dione

ethylbenzene;3-propylcyclopentane-1,2-dione (PubChem CID 162740735) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethylbenzene;3-propylcyclopentane-1,2-dione.

Molecular Properties

Compound Nameethylbenzene;3-propylcyclopentane-1,2-dione
PubChem CID162740735
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Nameethylbenzene;3-propylcyclopentane-1,2-dione
SMILESCCCC1CCC(=O)C1=O.CCc1ccccc1
InChIInChI=1S/C8H12O2.C8H10/c1-2-3-6-4-5-7(9)8(6)10;1-2-8-6-4-3-5-7-8/h6H,2-5H2,1H3;3-7H,2H2,1H3
InChIKeyZUPWFTPAZGCEJD-UHFFFAOYSA-N
XLogP3.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-propyl-3,4-dihydro-2H-naphthalen-1-one
CID 10877906
ethylcyclodecapentaene
CID 90861705
ethylbenzene;methylcyclobutane
CID 176989756
ethane;ethylbenzene
CID 90887003
sulfanium ethylbenzene
CID 22726309
ethylbenzene;molybdenum
CID 161189179
ethane;ethylbenzene;propylbenzene
CID 153343160
ethane;ethylbenzene;propylbenzene
CID 144852867
3-(4-phenylcyclohexyl)-6-propylcyclohex-2-en-1-one
CID 71357428
ethylbenzene;propane;hydroiodide
CID 142182216
ethane;ethylbenzene;propane
CID 91199618
3-pentylcyclohexane-1,2-dione
CID 67378390

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;3-propylcyclopentane-1,2-dione?
The IUPAC name of ethylbenzene;3-propylcyclopentane-1,2-dione (CID 162740735) is ethylbenzene;3-propylcyclopentane-1,2-dione.
What is the SMILES notation for ethylbenzene;3-propylcyclopentane-1,2-dione?
The canonical SMILES for ethylbenzene;3-propylcyclopentane-1,2-dione is CCCC1CCC(=O)C1=O.CCc1ccccc1.
What is the InChIKey of ethylbenzene;3-propylcyclopentane-1,2-dione?
The InChIKey is ZUPWFTPAZGCEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2.C8H10/c1-2-3-6-4-5-7(9)8(6)10;1-2-8-6-4-3-5-7-8/h6H,2-5H2,1H3;3-7H,2H2,1H3.
What are the key properties of ethylbenzene;3-propylcyclopentane-1,2-dione?
ethylbenzene;3-propylcyclopentane-1,2-dione has a molecular weight of 246.35 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;3-propylcyclopentane-1,2-dione is sourced from PubChem (CID 162740735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).