2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;hydrate

C10H20O3 — CID 87791870

IUPAC2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;hydrate
SMILESCCCC(CC1CO1)CC1CO1.O
InChIInChI=1S/C10H18O2.H2O/c1-2-3-8(4-9-6-11-9)5-10-7-12-10;/h8-10H,2-7H2,1H3;1H2
InChIKeyYNNGLGUNYMYLGB-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.16
Rot. Bonds6

About 2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;hydrate

2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;hydrate (PubChem CID 87791870) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;hydrate.

Molecular Properties

Compound Name2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;hydrate
PubChem CID87791870
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;hydrate
SMILESCCCC(CC1CO1)CC1CO1.O
InChIInChI=1S/C10H18O2.H2O/c1-2-3-8(4-9-6-11-9)5-10-7-12-10;/h8-10H,2-7H2,1H3;1H2
InChIKeyYNNGLGUNYMYLGB-UHFFFAOYSA-N
XLogP1.16
TPSA56.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;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 2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;hydrate?
The IUPAC name of 2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;hydrate (CID 87791870) is 2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;hydrate.
What is the SMILES notation for 2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;hydrate?
The canonical SMILES for 2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;hydrate is CCCC(CC1CO1)CC1CO1.O.
What is the InChIKey of 2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;hydrate?
The InChIKey is YNNGLGUNYMYLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.H2O/c1-2-3-8(4-9-6-11-9)5-10-7-12-10;/h8-10H,2-7H2,1H3;1H2.
What are the key properties of 2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;hydrate?
2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;hydrate has a molecular weight of 188.27 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxiran-2-ylmethyl)pentyl]oxirane;hydrate is sourced from PubChem (CID 87791870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).