(2S,4S)-2,4-dimethyloxane;ethene;hydrate

C9H20O2 — CID 145467490

IUPAC(2S,4S)-2,4-dimethyloxane;ethene;hydrate
SMILESC=C.C[C@H]1CCO[C@@H](C)C1.O
InChIInChI=1S/C7H14O.C2H4.H2O/c1-6-3-4-8-7(2)5-6;1-2;/h6-7H,3-5H2,1-2H3;1-2H2;1H2/t6-,7-;;/m0../s1
InChIKeyBGHPDLBRVFROSY-JFYKYWLVSA-N
MW160.26 g/mol
LogP1.80
Rot. Bonds

About (2S,4S)-2,4-dimethyloxane;ethene;hydrate

(2S,4S)-2,4-dimethyloxane;ethene;hydrate (PubChem CID 145467490) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is (2S,4S)-2,4-dimethyloxane;ethene;hydrate.

Molecular Properties

Compound Name(2S,4S)-2,4-dimethyloxane;ethene;hydrate
PubChem CID145467490
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name(2S,4S)-2,4-dimethyloxane;ethene;hydrate
SMILESC=C.C[C@H]1CCO[C@@H](C)C1.O
InChIInChI=1S/C7H14O.C2H4.H2O/c1-6-3-4-8-7(2)5-6;1-2;/h6-7H,3-5H2,1-2H3;1-2H2;1H2/t6-,7-;;/m0../s1
InChIKeyBGHPDLBRVFROSY-JFYKYWLVSA-N
XLogP1.80
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,4S)-2,4-dimethyloxane;ethene;hydrate 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 (2S,4S)-2,4-dimethyloxane;ethene;hydrate?
The IUPAC name of (2S,4S)-2,4-dimethyloxane;ethene;hydrate (CID 145467490) is (2S,4S)-2,4-dimethyloxane;ethene;hydrate.
What is the SMILES notation for (2S,4S)-2,4-dimethyloxane;ethene;hydrate?
The canonical SMILES for (2S,4S)-2,4-dimethyloxane;ethene;hydrate is C=C.C[C@H]1CCO[C@@H](C)C1.O.
What is the InChIKey of (2S,4S)-2,4-dimethyloxane;ethene;hydrate?
The InChIKey is BGHPDLBRVFROSY-JFYKYWLVSA-N. The full InChI is InChI=1S/C7H14O.C2H4.H2O/c1-6-3-4-8-7(2)5-6;1-2;/h6-7H,3-5H2,1-2H3;1-2H2;1H2/t6-,7-;;/m0../s1.
What are the key properties of (2S,4S)-2,4-dimethyloxane;ethene;hydrate?
(2S,4S)-2,4-dimethyloxane;ethene;hydrate has a molecular weight of 160.26 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-dimethyloxane;ethene;hydrate is sourced from PubChem (CID 145467490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).