1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-en-1-one

C12H20O3 — CID 10867603

IUPAC1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-en-1-one
SMILESC=CCCC(=O)[C@@H]1COC(CC)(CC)O1
InChIInChI=1S/C12H20O3/c1-4-7-8-10(13)11-9-14-12(5-2,6-3)15-11/h4,11H,1,5-9H2,2-3H3/t11-/m0/s1
InChIKeyMTLSMVINCRVYNC-NSHDSACASA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds6

About 1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-en-1-one

1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-en-1-one (PubChem CID 10867603) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-en-1-one
PubChem CID10867603
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-en-1-one
SMILESC=CCCC(=O)[C@@H]1COC(CC)(CC)O1
InChIInChI=1S/C12H20O3/c1-4-7-8-10(13)11-9-14-12(5-2,6-3)15-11/h4,11H,1,5-9H2,2-3H3/t11-/m0/s1
InChIKeyMTLSMVINCRVYNC-NSHDSACASA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-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 1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-en-1-one?
The IUPAC name of 1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-en-1-one (CID 10867603) is 1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-en-1-one?
The canonical SMILES for 1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-en-1-one is C=CCCC(=O)[C@@H]1COC(CC)(CC)O1.
What is the InChIKey of 1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-en-1-one?
The InChIKey is MTLSMVINCRVYNC-NSHDSACASA-N. The full InChI is InChI=1S/C12H20O3/c1-4-7-8-10(13)11-9-14-12(5-2,6-3)15-11/h4,11H,1,5-9H2,2-3H3/t11-/m0/s1.
What are the key properties of 1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-en-1-one?
1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]pent-4-en-1-one is sourced from PubChem (CID 10867603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).