3-(4-cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione

C18H28O4 — CID 11162628

IUPAC3-(4-cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(C)CC1OC(=O)C(C(=O)CCCC2CCCCC2)C1=O
InChIInChI=1S/C18H28O4/c1-12(2)11-15-17(20)16(18(21)22-15)14(19)10-6-9-13-7-4-3-5-8-13/h12-13,15-16H,3-11H2,1-2H3
InChIKeyNMRBQEPBHWHGSS-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.46
Rot. Bonds7

About 3-(4-cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione

3-(4-cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione (PubChem CID 11162628) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-(4-cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(4-cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
PubChem CID11162628
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name3-(4-cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(C)CC1OC(=O)C(C(=O)CCCC2CCCCC2)C1=O
InChIInChI=1S/C18H28O4/c1-12(2)11-15-17(20)16(18(21)22-15)14(19)10-6-9-13-7-4-3-5-8-13/h12-13,15-16H,3-11H2,1-2H3
InChIKeyNMRBQEPBHWHGSS-UHFFFAOYSA-N
XLogP3.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-oxo-2-(2-oxocyclohexyl)acetate
CID 219637
2(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764
2(3H)-Furanone, 4,5-dihydro-4-acetyl-5-cyclohexyl-, (E)-
CID 21789892
Ethyl 4-cyclohexyl-2,4-dioxobutanoate
CID 23005470
methyl (2S)-2-butyl-4,5-dioxooxolane-3-carboxylate
CID 44390886
methyl (2S)-2-octyl-4,5-dioxooxolane-3-carboxylate
CID 44390903
methyl (2S)-2-decyl-4,5-dioxooxolane-3-carboxylate
CID 44390946
2,3-Furandione, dihydro-4-methyl-5-propyl-
CID 112495
Diethyl (3-ethyl-1-ethoxy-2-oxoheptyl)propanedioate
CID 45382055
Methyl 2-oxo-8-oxabicyclo[3.2.1]octane-3-carboxylate
CID 122163471
3-Acetyl-5-butyloxolan-2-one
CID 10856172
3-Acetyl-5-propyldihydrofuran-2(3h)-one
CID 240256

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-(4-cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione (CID 11162628) is 3-(4-cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(4-cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-(4-cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione is CC(C)CC1OC(=O)C(C(=O)CCCC2CCCCC2)C1=O.
What is the InChIKey of 3-(4-cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione?
The InChIKey is NMRBQEPBHWHGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-12(2)11-15-17(20)16(18(21)22-15)14(19)10-6-9-13-7-4-3-5-8-13/h12-13,15-16H,3-11H2,1-2H3.
What are the key properties of 3-(4-cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione?
3-(4-cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione has a molecular weight of 308.42 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 11162628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).