6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol

C20H28O4 — CID 142827997

IUPAC6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol
SMILESCCC1(C2CCCC2)CC(=O)CC(=O)O1.Cc1ccccc1CO
InChIInChI=1S/C12H18O3.C8H10O/c1-2-12(9-5-3-4-6-9)8-10(13)7-11(14)15-12;1-7-4-2-3-5-8(7)6-9/h9H,2-8H2,1H3;2-5,9H,6H2,1H3
InChIKeyRMOZFFOVMXOUHP-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.72
Rot. Bonds3

About 6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol

6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol (PubChem CID 142827997) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol.

Molecular Properties

Compound Name6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol
PubChem CID142827997
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol
SMILESCCC1(C2CCCC2)CC(=O)CC(=O)O1.Cc1ccccc1CO
InChIInChI=1S/C12H18O3.C8H10O/c1-2-12(9-5-3-4-6-9)8-10(13)7-11(14)15-12;1-7-4-2-3-5-8(7)6-9/h9H,2-8H2,1H3;2-5,9H,6H2,1H3
InChIKeyRMOZFFOVMXOUHP-UHFFFAOYSA-N
XLogP3.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-cyclopentyl-6-[2-(4-hydroxy-3-propylphenyl)ethyl]oxane-2,4-dione
CID 58762314
6-cyclopentyl-6-[2-(2-ethyl-5-methoxy-4-pyridinyl)ethyl]oxane-2,4-dione
CID 58764056
N-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2,2,2-trifluoroacetamide
CID 58762776
acetylene;6-cyclopentyl-6-[(Z)-5-ethylimino-4-methoxy-3-methylpent-3-enyl]oxane-2,4-dione
CID 143183236
2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-(trifluoromethyl)phenyl]-2-ethylbutanenitrile
CID 58764147
1-cyclohexyl-3-(2-methylphenyl)propan-1-one
CID 24725660
3-(2-methylphenyl)-N-(4-oxocyclohexyl)propanamide
CID 62365696
[(2R)-1-[(2-methylphenyl)methyl]piperidin-2-yl]methanol
CID 796363
1-cyclopropyl-3-(2-methylphenyl)propan-1-one
CID 24725657
1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639941
1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639223
N-cyclopentyl-2-[(2-methylphenyl)methylamino]propanamide
CID 60647813

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol?
The IUPAC name of 6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol (CID 142827997) is 6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol.
What is the SMILES notation for 6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol?
The canonical SMILES for 6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol is CCC1(C2CCCC2)CC(=O)CC(=O)O1.Cc1ccccc1CO.
What is the InChIKey of 6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol?
The InChIKey is RMOZFFOVMXOUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3.C8H10O/c1-2-12(9-5-3-4-6-9)8-10(13)7-11(14)15-12;1-7-4-2-3-5-8(7)6-9/h9H,2-8H2,1H3;2-5,9H,6H2,1H3.
What are the key properties of 6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol?
6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol has a molecular weight of 332.44 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-ethyloxane-2,4-dione;(2-methylphenyl)methanol is sourced from PubChem (CID 142827997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).