5-ethylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]

C12H18O2 — CID 564606

IUPAC5-ethylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]
SMILESCC=C1CC2CC3(CC2C1)OCCO3
InChIInChI=1S/C12H18O2/c1-2-9-5-10-7-12(8-11(10)6-9)13-3-4-14-12/h2,10-11H,3-8H2,1H3
InChIKeyNDELZHCTACLRLG-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.50
Rot. Bonds

About 5-ethylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]

5-ethylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane] (PubChem CID 564606) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5-ethylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane].

Molecular Properties

Compound Name5-ethylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]
PubChem CID564606
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5-ethylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]
SMILESCC=C1CC2CC3(CC2C1)OCCO3
InChIInChI=1S/C12H18O2/c1-2-9-5-10-7-12(8-11(10)6-9)13-3-4-14-12/h2,10-11H,3-8H2,1H3
InChIKeyNDELZHCTACLRLG-UHFFFAOYSA-N
XLogP2.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]?
The IUPAC name of 5-ethylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane] (CID 564606) is 5-ethylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane].
What is the SMILES notation for 5-ethylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]?
The canonical SMILES for 5-ethylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane] is CC=C1CC2CC3(CC2C1)OCCO3.
What is the InChIKey of 5-ethylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]?
The InChIKey is NDELZHCTACLRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-9-5-10-7-12(8-11(10)6-9)13-3-4-14-12/h2,10-11H,3-8H2,1H3.
What are the key properties of 5-ethylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]?
5-ethylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane] has a molecular weight of 194.27 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane] is sourced from PubChem (CID 564606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).