(E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one

C11H18O2 — CID 59034341

IUPAC(E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@H]1O[C@@H](C)[C@H](C)[C@@H]1C
InChIInChI=1S/C11H18O2/c1-5-6-10(12)11-8(3)7(2)9(4)13-11/h5-9,11H,1-4H3/b6-5+/t7-,8+,9+,11+/m1/s1
InChIKeyCVMKYJNGNQVJII-QCDNTWRDSA-N
MW182.26 g/mol
LogP2.19
Rot. Bonds2

About (E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one

(E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one (PubChem CID 59034341) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one
PubChem CID59034341
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@H]1O[C@@H](C)[C@H](C)[C@@H]1C
InChIInChI=1S/C11H18O2/c1-5-6-10(12)11-8(3)7(2)9(4)13-11/h5-9,11H,1-4H3/b6-5+/t7-,8+,9+,11+/m1/s1
InChIKeyCVMKYJNGNQVJII-QCDNTWRDSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one (CID 59034341) is (E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one is C/C=C/C(=O)[C@H]1O[C@@H](C)[C@H](C)[C@@H]1C.
What is the InChIKey of (E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one?
The InChIKey is CVMKYJNGNQVJII-QCDNTWRDSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-6-10(12)11-8(3)7(2)9(4)13-11/h5-9,11H,1-4H3/b6-5+/t7-,8+,9+,11+/m1/s1.
What are the key properties of (E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one?
(E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]but-2-en-1-one is sourced from PubChem (CID 59034341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).