ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one

C15H28O2 — CID 90787158

IUPACethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
SMILESCC.CCCCCC1C(=O)CCC1CC(C)=O
InChIInChI=1S/C13H22O2.C2H6/c1-3-4-5-6-12-11(9-10(2)14)7-8-13(12)15;1-2/h11-12H,3-9H2,1-2H3;1-2H3
InChIKeyNXWARIZVQVUNQZ-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.17
Rot. Bonds6

About ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one

ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one (PubChem CID 90787158) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one.

Molecular Properties

Compound Nameethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
PubChem CID90787158
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Nameethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
SMILESCC.CCCCCC1C(=O)CCC1CC(C)=O
InChIInChI=1S/C13H22O2.C2H6/c1-3-4-5-6-12-11(9-10(2)14)7-8-13(12)15;1-2/h11-12H,3-9H2,1-2H3;1-2H3
InChIKeyNXWARIZVQVUNQZ-UHFFFAOYSA-N
XLogP4.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 54471337
ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
CID 154944035
2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid
CID 157449570
methyl 2-[(1S,2S)-2-butyl-3-oxocyclopentyl]acetate
CID 154944016
trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
CID 134987535
cis-(2R,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
CID 101144207
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
3-oxo-2-pentylcyclopentane-1-carboxylate
CID 21443730
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one?
The IUPAC name of ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one (CID 90787158) is ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one.
What is the SMILES notation for ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one?
The canonical SMILES for ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one is CC.CCCCCC1C(=O)CCC1CC(C)=O.
What is the InChIKey of ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one?
The InChIKey is NXWARIZVQVUNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2.C2H6/c1-3-4-5-6-12-11(9-10(2)14)7-8-13(12)15;1-2/h11-12H,3-9H2,1-2H3;1-2H3.
What are the key properties of ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one?
ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one has a molecular weight of 240.39 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one is sourced from PubChem (CID 90787158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).