3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione

C12H18O3 — CID 2775293

IUPAC3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione
SMILESC=C(CC1CC(=O)OC1=O)CC(C)(C)C
InChIInChI=1S/C12H18O3/c1-8(7-12(2,3)4)5-9-6-10(13)15-11(9)14/h9H,1,5-7H2,2-4H3
InChIKeyXAYJXUKJLBCHEQ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.46
Rot. Bonds3

About 3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione

3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione (PubChem CID 2775293) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione
PubChem CID2775293
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione
SMILESC=C(CC1CC(=O)OC1=O)CC(C)(C)C
InChIInChI=1S/C12H18O3/c1-8(7-12(2,3)4)5-9-6-10(13)15-11(9)14/h9H,1,5-7H2,2-4H3
InChIKeyXAYJXUKJLBCHEQ-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione?
The IUPAC name of 3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione (CID 2775293) is 3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione?
The canonical SMILES for 3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione is C=C(CC1CC(=O)OC1=O)CC(C)(C)C.
What is the InChIKey of 3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione?
The InChIKey is XAYJXUKJLBCHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(7-12(2,3)4)5-9-6-10(13)15-11(9)14/h9H,1,5-7H2,2-4H3.
What are the key properties of 3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione?
3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione has a molecular weight of 210.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-2-methylidenepentyl)oxolane-2,5-dione is sourced from PubChem (CID 2775293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).