4-octyl-2,3-dihydrofuran;hydrate

C12H24O2 — CID 67745231

IUPAC4-octyl-2,3-dihydrofuran;hydrate
SMILESCCCCCCCCC1=COCC1.O
InChIInChI=1S/C12H22O.H2O/c1-2-3-4-5-6-7-8-12-9-10-13-11-12;/h11H,2-10H2,1H3;1H2
InChIKeyWIVZCBDAZPFODP-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.22
Rot. Bonds7

About 4-octyl-2,3-dihydrofuran;hydrate

4-octyl-2,3-dihydrofuran;hydrate (PubChem CID 67745231) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 4-octyl-2,3-dihydrofuran;hydrate.

Molecular Properties

Compound Name4-octyl-2,3-dihydrofuran;hydrate
PubChem CID67745231
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name4-octyl-2,3-dihydrofuran;hydrate
SMILESCCCCCCCCC1=COCC1.O
InChIInChI=1S/C12H22O.H2O/c1-2-3-4-5-6-7-8-12-9-10-13-11-12;/h11H,2-10H2,1H3;1H2
InChIKeyWIVZCBDAZPFODP-UHFFFAOYSA-N
XLogP3.22
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-octyl-2,3-dihydrofuran;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 4-octyl-2,3-dihydrofuran;hydrate?
The IUPAC name of 4-octyl-2,3-dihydrofuran;hydrate (CID 67745231) is 4-octyl-2,3-dihydrofuran;hydrate.
What is the SMILES notation for 4-octyl-2,3-dihydrofuran;hydrate?
The canonical SMILES for 4-octyl-2,3-dihydrofuran;hydrate is CCCCCCCCC1=COCC1.O.
What is the InChIKey of 4-octyl-2,3-dihydrofuran;hydrate?
The InChIKey is WIVZCBDAZPFODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O.H2O/c1-2-3-4-5-6-7-8-12-9-10-13-11-12;/h11H,2-10H2,1H3;1H2.
What are the key properties of 4-octyl-2,3-dihydrofuran;hydrate?
4-octyl-2,3-dihydrofuran;hydrate has a molecular weight of 200.32 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-2,3-dihydrofuran;hydrate is sourced from PubChem (CID 67745231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).