5-ethylspiro[3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,5'-cycloheptyne];propane

C19H32O — CID 144546761

IUPAC5-ethylspiro[3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,5'-cycloheptyne];propane
SMILESCCC.CCC1CCC2OCC3(CCC#CCC3)C2C1
InChIInChI=1S/C16H24O.C3H8/c1-2-13-7-8-15-14(11-13)16(12-17-15)9-5-3-4-6-10-16;1-3-2/h13-15H,2,5-12H2,1H3;3H2,1-2H3
InChIKeyFWUNFDNWBCHJAX-UHFFFAOYSA-N
MW276.46 g/mol
LogP5.19
Rot. Bonds1

About 5-ethylspiro[3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,5'-cycloheptyne];propane

5-ethylspiro[3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,5'-cycloheptyne];propane (PubChem CID 144546761) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is 5-ethylspiro[3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,5'-cycloheptyne];propane.

Molecular Properties

Compound Name5-ethylspiro[3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,5'-cycloheptyne];propane
PubChem CID144546761
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name5-ethylspiro[3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,5'-cycloheptyne];propane
SMILESCCC.CCC1CCC2OCC3(CCC#CCC3)C2C1
InChIInChI=1S/C16H24O.C3H8/c1-2-13-7-8-15-14(11-13)16(12-17-15)9-5-3-4-6-10-16;1-3-2/h13-15H,2,5-12H2,1H3;3H2,1-2H3
InChIKeyFWUNFDNWBCHJAX-UHFFFAOYSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethylspiro[3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,5'-cycloheptyne];propane?
The IUPAC name of 5-ethylspiro[3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,5'-cycloheptyne];propane (CID 144546761) is 5-ethylspiro[3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,5'-cycloheptyne];propane.
What is the SMILES notation for 5-ethylspiro[3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,5'-cycloheptyne];propane?
The canonical SMILES for 5-ethylspiro[3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,5'-cycloheptyne];propane is CCC.CCC1CCC2OCC3(CCC#CCC3)C2C1.
What is the InChIKey of 5-ethylspiro[3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,5'-cycloheptyne];propane?
The InChIKey is FWUNFDNWBCHJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O.C3H8/c1-2-13-7-8-15-14(11-13)16(12-17-15)9-5-3-4-6-10-16;1-3-2/h13-15H,2,5-12H2,1H3;3H2,1-2H3.
What are the key properties of 5-ethylspiro[3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,5'-cycloheptyne];propane?
5-ethylspiro[3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,5'-cycloheptyne];propane has a molecular weight of 276.46 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylspiro[3a,4,5,6,7,7a-hexahydro-2H-1-benzofuran-3,5'-cycloheptyne];propane is sourced from PubChem (CID 144546761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).