3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione

C14H24O4 — CID 126554855

IUPAC3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione
SMILESCOC(C1C(=O)OC(=O)C1C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-13(2,3)9-8(11(15)18-12(9)16)10(17-7)14(4,5)6/h8-10H,1-7H3
InChIKeyGYFNLYAXWMFUSZ-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.41
Rot. Bonds2

About 3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione

3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione (PubChem CID 126554855) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione
PubChem CID126554855
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione
SMILESCOC(C1C(=O)OC(=O)C1C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H24O4/c1-13(2,3)9-8(11(15)18-12(9)16)10(17-7)14(4,5)6/h8-10H,1-7H3
InChIKeyGYFNLYAXWMFUSZ-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.41
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

3-tert-butyl-4-(2,3,3,4,6,6-hexamethylheptan-2-yl)oxolane-2,5-dione
CID 167011648
3-tert-butyl-4-(2-methoxyphenyl)oxolane-2,5-dione
CID 102002061
3-(2,3-dimethylbutan-2-yl)-4-(2,3,3-trimethylbutan-2-yl)oxolane-2,5-dione
CID 144564553
3-tert-butyl-4-(2-tert-butyl-4-methylhexyl)oxolane-2,5-dione
CID 144994306
3-(2,3-dimethylbutyl)-4-propan-2-yloxolane-2,5-dione
CID 147611414
(5S)-3,5-ditert-butyloxane-2,6-dione
CID 89331344
3,4-ditert-butyl-3,4-dihydrochromen-2-one
CID 131978924
3,4-di(butan-2-yl)oxolane-2,5-dione
CID 126576326
2-(1-dimethylsilyloxy-2,2-dimethylpropyl)oxan-4-one
CID 173174133
3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
CID 123156695
1-ethoxyethyl 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20771683
(3R)-2-tert-butyl-3-propan-2-ylcyclobutan-1-one
CID 89189878

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione?
The IUPAC name of 3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione (CID 126554855) is 3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione?
The canonical SMILES for 3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione is COC(C1C(=O)OC(=O)C1C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione?
The InChIKey is GYFNLYAXWMFUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-13(2,3)9-8(11(15)18-12(9)16)10(17-7)14(4,5)6/h8-10H,1-7H3.
What are the key properties of 3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione?
3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione has a molecular weight of 256.34 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(1-methoxy-2,2-dimethylpropyl)oxolane-2,5-dione is sourced from PubChem (CID 126554855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).