(3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one

C9H14O2 — CID 21334710

IUPAC(3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one
SMILESC/C=C1/C(=O)OC(C)(C)C1C
InChIInChI=1S/C9H14O2/c1-5-7-6(2)9(3,4)11-8(7)10/h5-6H,1-4H3/b7-5+
InChIKeyZHVHPAGTTQQFOP-FNORWQNLSA-N
MW154.21 g/mol
LogP1.90
Rot. Bonds

About (3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one

(3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one (PubChem CID 21334710) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one.

Molecular Properties

Compound Name(3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one
PubChem CID21334710
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one
SMILESC/C=C1/C(=O)OC(C)(C)C1C
InChIInChI=1S/C9H14O2/c1-5-7-6(2)9(3,4)11-8(7)10/h5-6H,1-4H3/b7-5+
InChIKeyZHVHPAGTTQQFOP-FNORWQNLSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one?
The IUPAC name of (3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one (CID 21334710) is (3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one.
What is the SMILES notation for (3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one?
The canonical SMILES for (3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one is C/C=C1/C(=O)OC(C)(C)C1C.
What is the InChIKey of (3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one?
The InChIKey is ZHVHPAGTTQQFOP-FNORWQNLSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-7-6(2)9(3,4)11-8(7)10/h5-6H,1-4H3/b7-5+.
What are the key properties of (3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one?
(3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylidene-4,5,5-trimethyloxolan-2-one is sourced from PubChem (CID 21334710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).