7,7-dimethoxy-1,2,3,4,5,6-hexahydrocyclopenta[a]pentalene

C13H18O2 — CID 590669

IUPAC7,7-dimethoxy-1,2,3,4,5,6-hexahydrocyclopenta[a]pentalene
SMILESCOC1(OC)C2=C(CCC2)C2=C1CCC2
InChIInChI=1S/C13H18O2/c1-14-13(15-2)11-7-3-5-9(11)10-6-4-8-12(10)13/h3-8H2,1-2H3
InChIKeyQCKGDBRQIUWBMH-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.95
Rot. Bonds2

About 7,7-dimethoxy-1,2,3,4,5,6-hexahydrocyclopenta[a]pentalene

7,7-dimethoxy-1,2,3,4,5,6-hexahydrocyclopenta[a]pentalene (PubChem CID 590669) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 7,7-dimethoxy-1,2,3,4,5,6-hexahydrocyclopenta[a]pentalene.

Molecular Properties

Compound Name7,7-dimethoxy-1,2,3,4,5,6-hexahydrocyclopenta[a]pentalene
PubChem CID590669
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name7,7-dimethoxy-1,2,3,4,5,6-hexahydrocyclopenta[a]pentalene
SMILESCOC1(OC)C2=C(CCC2)C2=C1CCC2
InChIInChI=1S/C13H18O2/c1-14-13(15-2)11-7-3-5-9(11)10-6-4-8-12(10)13/h3-8H2,1-2H3
InChIKeyQCKGDBRQIUWBMH-UHFFFAOYSA-N
XLogP2.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 71441384
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5,5,11,11,17,17,23,23,25,25,26,26,27,27,28,28-hexadecamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene
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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethoxy-1,2,3,4,5,6-hexahydrocyclopenta[a]pentalene?
The IUPAC name of 7,7-dimethoxy-1,2,3,4,5,6-hexahydrocyclopenta[a]pentalene (CID 590669) is 7,7-dimethoxy-1,2,3,4,5,6-hexahydrocyclopenta[a]pentalene.
What is the SMILES notation for 7,7-dimethoxy-1,2,3,4,5,6-hexahydrocyclopenta[a]pentalene?
The canonical SMILES for 7,7-dimethoxy-1,2,3,4,5,6-hexahydrocyclopenta[a]pentalene is COC1(OC)C2=C(CCC2)C2=C1CCC2.
What is the InChIKey of 7,7-dimethoxy-1,2,3,4,5,6-hexahydrocyclopenta[a]pentalene?
The InChIKey is QCKGDBRQIUWBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-14-13(15-2)11-7-3-5-9(11)10-6-4-8-12(10)13/h3-8H2,1-2H3.
What are the key properties of 7,7-dimethoxy-1,2,3,4,5,6-hexahydrocyclopenta[a]pentalene?
7,7-dimethoxy-1,2,3,4,5,6-hexahydrocyclopenta[a]pentalene has a molecular weight of 206.28 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethoxy-1,2,3,4,5,6-hexahydrocyclopenta[a]pentalene is sourced from PubChem (CID 590669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).