(13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan

C18H30O3 — CID 134920269

IUPAC(13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan
SMILESCCOC1(OCC)C=C2CCCCCCCCC/C=C\2O1
InChIInChI=1S/C18H30O3/c1-3-19-18(20-4-2)15-16-13-11-9-7-5-6-8-10-12-14-17(16)21-18/h14-15H,3-13H2,1-2H3/b17-14+
InChIKeyGEDALVKBSQEYCG-SAPNQHFASA-N
MW294.44 g/mol
LogP5.08
Rot. Bonds4

About (13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan

(13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan (PubChem CID 134920269) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan.

Molecular Properties

Compound Name(13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan
PubChem CID134920269
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan
SMILESCCOC1(OCC)C=C2CCCCCCCCC/C=C\2O1
InChIInChI=1S/C18H30O3/c1-3-19-18(20-4-2)15-16-13-11-9-7-5-6-8-10-12-14-17(16)21-18/h14-15H,3-13H2,1-2H3/b17-14+
InChIKeyGEDALVKBSQEYCG-SAPNQHFASA-N
XLogP5.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.08
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
2,2-Diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan
CID 12847452
(9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan
CID 12847453
[(Z)-1-(cyclohexen-1-yl)prop-1-enyl] prop-2-enyl carbonate
CID 101385200
3-(Methoxymethoxy)-2-undecyl-2,5-dihydrofuran
CID 102055857
(E)-5-(1,1-dimethoxyethoxy)-4-methylundec-3-ene
CID 135039643
6-heptyl-4,5-dimethyl-2H-pyran
CID 53666471
5-(2-Methoxypropan-2-yloxy)-4-methyldec-3-ene
CID 54046044
1-(2-Methoxypropan-2-yloxymethyl)cyclopentene
CID 66827692
2-(10-Propyltrideca-5,9-dienyl)-2-[2-(10-propyltrideca-5,9-dienyl)pyran-2-yl]oxypyran
CID 68137391
2-(Cyclopenta-2,4-dien-1-ylidenemethyl)-2-hexyl-4-methyl-1,3-dioxetane
CID 70612968
2,5-Dimethyl-6-(2-methylideneheptoxy)octa-1,4,6-triene
CID 123493230

Frequently Asked Questions

What is the IUPAC name of (13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan?
The IUPAC name of (13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan (CID 134920269) is (13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan.
What is the SMILES notation for (13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan?
The canonical SMILES for (13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan is CCOC1(OCC)C=C2CCCCCCCCC/C=C\2O1.
What is the InChIKey of (13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan?
The InChIKey is GEDALVKBSQEYCG-SAPNQHFASA-N. The full InChI is InChI=1S/C18H30O3/c1-3-19-18(20-4-2)15-16-13-11-9-7-5-6-8-10-12-14-17(16)21-18/h14-15H,3-13H2,1-2H3/b17-14+.
What are the key properties of (13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan?
(13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan has a molecular weight of 294.44 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan is sourced from PubChem (CID 134920269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).