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

C14H22O4 — CID 11230554

IUPAC3-(4-methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(C)CCC(=O)C1C(=O)OC(CC(C)C)C1=O
InChIInChI=1S/C14H22O4/c1-8(2)5-6-10(15)12-13(16)11(7-9(3)4)18-14(12)17/h8-9,11-12H,5-7H2,1-4H3
InChIKeyAXKXWDGQMVACCX-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.15
Rot. Bonds6

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

3-(4-methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione (PubChem CID 11230554) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-(4-methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(4-methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
PubChem CID11230554
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name3-(4-methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
SMILESCC(C)CCC(=O)C1C(=O)OC(CC(C)C)C1=O
InChIInChI=1S/C14H22O4/c1-8(2)5-6-10(15)12-13(16)11(7-9(3)4)18-14(12)17/h8-9,11-12H,5-7H2,1-4H3
InChIKeyAXKXWDGQMVACCX-UHFFFAOYSA-N
XLogP2.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.15
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

5-Butyl-4-methyldihydro-2(3H)-furanone
CID 62900
2(3H)-Furanone, dihydro-4-methyl-5-pentyl-
CID 97707
Ethyl 2-acetyloctanoate
CID 121790
3-Methyl-gamma-decalactone
CID 106756
3-Heptyldihydro-5-methyl-2(3H)-furanone
CID 61990
2(3H)-Furanone, 5-butyldihydro-4-methyl-, cis-
CID 41285
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
Ethyl 6-methyl-2,4-dioxoheptanoate
CID 3006751
5-Butyl-4-methyldihydro-2(3H)-furanone, trans-
CID 11084123
5-Butyl-4-methyldihydro-2(3H)-furanone, trans-(-)-
CID 11105597
10-Methyldodecan-4-olide
CID 21778195
Dihydro-4-methyl-5-(3-methylbutyl)-2(3H)-furanone
CID 110667

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-(4-methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione (CID 11230554) is 3-(4-methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(4-methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-(4-methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione is CC(C)CCC(=O)C1C(=O)OC(CC(C)C)C1=O.
What is the InChIKey of 3-(4-methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione?
The InChIKey is AXKXWDGQMVACCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-8(2)5-6-10(15)12-13(16)11(7-9(3)4)18-14(12)17/h8-9,11-12H,5-7H2,1-4H3.
What are the key properties of 3-(4-methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione?
3-(4-methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione has a molecular weight of 254.33 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 11230554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).