(2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane

C12H22O2 — CID 98572257

IUPAC(2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C\[C@@H]1OCC(C)(C)[C@H](C(C)C)O1
InChIInChI=1S/C12H22O2/c1-6-7-10-13-8-12(4,5)11(14-10)9(2)3/h6-7,9-11H,8H2,1-5H3/b7-6-/t10-,11+/m1/s1
InChIKeyXYVOPPDFTDZQRJ-UQRGBAIESA-N
MW198.31 g/mol
LogP2.99
Rot. Bonds2

About (2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane

(2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane (PubChem CID 98572257) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name(2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane
PubChem CID98572257
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C\[C@@H]1OCC(C)(C)[C@H](C(C)C)O1
InChIInChI=1S/C12H22O2/c1-6-7-10-13-8-12(4,5)11(14-10)9(2)3/h6-7,9-11H,8H2,1-5H3/b7-6-/t10-,11+/m1/s1
InChIKeyXYVOPPDFTDZQRJ-UQRGBAIESA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane 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 (2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane?
The IUPAC name of (2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane (CID 98572257) is (2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane.
What is the SMILES notation for (2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane?
The canonical SMILES for (2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane is C/C=C\[C@@H]1OCC(C)(C)[C@H](C(C)C)O1.
What is the InChIKey of (2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane?
The InChIKey is XYVOPPDFTDZQRJ-UQRGBAIESA-N. The full InChI is InChI=1S/C12H22O2/c1-6-7-10-13-8-12(4,5)11(14-10)9(2)3/h6-7,9-11H,8H2,1-5H3/b7-6-/t10-,11+/m1/s1.
What are the key properties of (2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane?
(2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane has a molecular weight of 198.31 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5,5-dimethyl-4-propan-2-yl-2-[(Z)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 98572257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).