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

C13H22O3 — CID 11401883

IUPAC2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhex-5-en-3-one
SMILESC=CCC(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C13H22O3/c1-6-7-10(14)12(2,3)11-8-9-15-13(4,5)16-11/h6,11H,1,7-9H2,2-5H3/t11-/m0/s1
InChIKeyRDNHCSYVHOXTOI-NSHDSACASA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds4

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

2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhex-5-en-3-one (PubChem CID 11401883) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhex-5-en-3-one.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhex-5-en-3-one
PubChem CID11401883
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhex-5-en-3-one
SMILESC=CCC(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1
InChIInChI=1S/C13H22O3/c1-6-7-10(14)12(2,3)11-8-9-15-13(4,5)16-11/h6,11H,1,7-9H2,2-5H3/t11-/m0/s1
InChIKeyRDNHCSYVHOXTOI-NSHDSACASA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhex-5-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 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhex-5-en-3-one?
The IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhex-5-en-3-one (CID 11401883) is 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhex-5-en-3-one.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhex-5-en-3-one?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhex-5-en-3-one is C=CCC(=O)C(C)(C)[C@@H]1CCOC(C)(C)O1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhex-5-en-3-one?
The InChIKey is RDNHCSYVHOXTOI-NSHDSACASA-N. The full InChI is InChI=1S/C13H22O3/c1-6-7-10(14)12(2,3)11-8-9-15-13(4,5)16-11/h6,11H,1,7-9H2,2-5H3/t11-/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhex-5-en-3-one?
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhex-5-en-3-one has a molecular weight of 226.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhex-5-en-3-one is sourced from PubChem (CID 11401883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).