2,2-diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan

C13H20O3 — CID 12847452

IUPAC2,2-diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan
SMILESCCOC1(OCC)C=C2CCCCC=C2O1
InChIInChI=1S/C13H20O3/c1-3-14-13(15-4-2)10-11-8-6-5-7-9-12(11)16-13/h9-10H,3-8H2,1-2H3
InChIKeyCDQMGUBGJPXSFV-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.13
Rot. Bonds4

About 2,2-diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan

2,2-diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan (PubChem CID 12847452) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2,2-diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan.

Molecular Properties

Compound Name2,2-diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan
PubChem CID12847452
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2,2-diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan
SMILESCCOC1(OCC)C=C2CCCCC=C2O1
InChIInChI=1S/C13H20O3/c1-3-14-13(15-4-2)10-11-8-6-5-7-9-12(11)16-13/h9-10H,3-8H2,1-2H3
InChIKeyCDQMGUBGJPXSFV-UHFFFAOYSA-N
XLogP3.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethoxy-5,6-dihydro-4H-1-benzofuran
CID 12847451
cyclohepten-1-yl-(4-ethoxyoxan-4-yl)methanone
CID 106652265
chloro-ethyl-dimethylsilane;1-(cyclohepten-1-yl)cycloheptene
CID 66646162
cyclohexen-1-yl-diethoxy-methylsilane
CID 13225409
(1E)-1-ethoxycyclodecene;(1E)-1-ethoxycyclododecene;1-ethoxycycloheptene;1-ethoxycyclohexene;(1E)-1-ethoxycyclononene;(1E)-1-ethoxycyclooctene;(1E)-1-ethoxycyclotetradecene;(1E)-1-ethoxycyclotridecene;(1E)-1-ethoxycycloundecene
CID 165044943
(1E)-1-ethoxycyclodecene
CID 164771748
(1E)-1-[(1E)-cyclopentadecen-1-yl]cyclopentadecene
CID 139760940
1-(cyclodecen-1-yl)cyclodecene
CID 54296371
1-ethylperoxycyclohexene
CID 140972894
1-(cyclohepten-1-yl)cycloheptene;trichloro(ethyl)silane
CID 67277470
N-[cyclohexen-1-yl-(1-ethoxycyclohexyl)methyl]propan-1-amine
CID 106654605
1-(cyclopenten-1-yl)cyclooctene
CID 91463872

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan?
The IUPAC name of 2,2-diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan (CID 12847452) is 2,2-diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan.
What is the SMILES notation for 2,2-diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan?
The canonical SMILES for 2,2-diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan is CCOC1(OCC)C=C2CCCCC=C2O1.
What is the InChIKey of 2,2-diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan?
The InChIKey is CDQMGUBGJPXSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-14-13(15-4-2)10-11-8-6-5-7-9-12(11)16-13/h9-10H,3-8H2,1-2H3.
What are the key properties of 2,2-diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan?
2,2-diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan has a molecular weight of 224.30 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan is sourced from PubChem (CID 12847452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).