(4E)-4-(3,3-dimethylbutylidene)oxolan-2-one

C10H16O2 — CID 132514423

IUPAC(4E)-4-(3,3-dimethylbutylidene)oxolan-2-one
SMILESCC(C)(C)C/C=C1/COC(=O)C1
InChIInChI=1S/C10H16O2/c1-10(2,3)5-4-8-6-9(11)12-7-8/h4H,5-7H2,1-3H3/b8-4+
InChIKeyNHHCVICXJVTRJJ-XBXARRHUSA-N
MW168.24 g/mol
LogP2.30
Rot. Bonds1

About (4E)-4-(3,3-dimethylbutylidene)oxolan-2-one

(4E)-4-(3,3-dimethylbutylidene)oxolan-2-one (PubChem CID 132514423) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4E)-4-(3,3-dimethylbutylidene)oxolan-2-one.

Molecular Properties

Compound Name(4E)-4-(3,3-dimethylbutylidene)oxolan-2-one
PubChem CID132514423
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4E)-4-(3,3-dimethylbutylidene)oxolan-2-one
SMILESCC(C)(C)C/C=C1/COC(=O)C1
InChIInChI=1S/C10H16O2/c1-10(2,3)5-4-8-6-9(11)12-7-8/h4H,5-7H2,1-3H3/b8-4+
InChIKeyNHHCVICXJVTRJJ-XBXARRHUSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(3,3-dimethylbutylidene)oxolan-2-one?
The IUPAC name of (4E)-4-(3,3-dimethylbutylidene)oxolan-2-one (CID 132514423) is (4E)-4-(3,3-dimethylbutylidene)oxolan-2-one.
What is the SMILES notation for (4E)-4-(3,3-dimethylbutylidene)oxolan-2-one?
The canonical SMILES for (4E)-4-(3,3-dimethylbutylidene)oxolan-2-one is CC(C)(C)C/C=C1/COC(=O)C1.
What is the InChIKey of (4E)-4-(3,3-dimethylbutylidene)oxolan-2-one?
The InChIKey is NHHCVICXJVTRJJ-XBXARRHUSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2,3)5-4-8-6-9(11)12-7-8/h4H,5-7H2,1-3H3/b8-4+.
What are the key properties of (4E)-4-(3,3-dimethylbutylidene)oxolan-2-one?
(4E)-4-(3,3-dimethylbutylidene)oxolan-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(3,3-dimethylbutylidene)oxolan-2-one is sourced from PubChem (CID 132514423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).