(9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan

C14H22O3 — CID 12847453

IUPAC(9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan
SMILESCCOC1(OCC)C=C2CCCCC/C=C\2O1
InChIInChI=1S/C14H22O3/c1-3-15-14(16-4-2)11-12-9-7-5-6-8-10-13(12)17-14/h10-11H,3-9H2,1-2H3/b13-10+
InChIKeyKFRLYPXHENOQQQ-JLHYYAGUSA-N
MW238.33 g/mol
LogP3.52
Rot. Bonds4

About (9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan

(9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan (PubChem CID 12847453) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan.

Molecular Properties

Compound Name(9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan
PubChem CID12847453
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan
SMILESCCOC1(OCC)C=C2CCCCC/C=C\2O1
InChIInChI=1S/C14H22O3/c1-3-15-14(16-4-2)11-12-9-7-5-6-8-10-13(12)17-14/h10-11H,3-9H2,1-2H3/b13-10+
InChIKeyKFRLYPXHENOQQQ-JLHYYAGUSA-N
XLogP3.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan 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 (9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan?
The IUPAC name of (9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan (CID 12847453) is (9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan.
What is the SMILES notation for (9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan?
The canonical SMILES for (9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan is CCOC1(OCC)C=C2CCCCC/C=C\2O1.
What is the InChIKey of (9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan?
The InChIKey is KFRLYPXHENOQQQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-15-14(16-4-2)11-12-9-7-5-6-8-10-13(12)17-14/h10-11H,3-9H2,1-2H3/b13-10+.
What are the key properties of (9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan?
(9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan has a molecular weight of 238.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan is sourced from PubChem (CID 12847453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).