(4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one

C11H18O2 — CID 122545541

IUPAC(4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one
SMILESC=C(C)C(=O)[C@@H](C)C[C@@H]1CCCO1
InChIInChI=1S/C11H18O2/c1-8(2)11(12)9(3)7-10-5-4-6-13-10/h9-10H,1,4-7H2,2-3H3/t9-,10-/m0/s1
InChIKeyQBZSHVHIQDANRG-UWVGGRQHSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds4

About (4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one

(4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one (PubChem CID 122545541) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one.

Molecular Properties

Compound Name(4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one
PubChem CID122545541
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one
SMILESC=C(C)C(=O)[C@@H](C)C[C@@H]1CCCO1
InChIInChI=1S/C11H18O2/c1-8(2)11(12)9(3)7-10-5-4-6-13-10/h9-10H,1,4-7H2,2-3H3/t9-,10-/m0/s1
InChIKeyQBZSHVHIQDANRG-UWVGGRQHSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-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 (4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one?
The IUPAC name of (4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one (CID 122545541) is (4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one.
What is the SMILES notation for (4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one?
The canonical SMILES for (4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one is C=C(C)C(=O)[C@@H](C)C[C@@H]1CCCO1.
What is the InChIKey of (4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one?
The InChIKey is QBZSHVHIQDANRG-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)11(12)9(3)7-10-5-4-6-13-10/h9-10H,1,4-7H2,2-3H3/t9-,10-/m0/s1.
What are the key properties of (4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one?
(4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,4-dimethyl-5-[(2S)-oxolan-2-yl]pent-1-en-3-one is sourced from PubChem (CID 122545541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).