5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid

C15H20O3 — CID 162849792

IUPAC5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid
SMILESCC1(C)CC2C(=O)C3(C)CCC(C(=O)O)=C3C2C1
InChIInChI=1S/C15H20O3/c1-14(2)6-9-10(7-14)12(16)15(3)5-4-8(11(9)15)13(17)18/h9-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyAPVSRGRSDSBWMN-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.80
Rot. Bonds1

About 5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid

5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid (PubChem CID 162849792) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid.

Molecular Properties

Compound Name5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid
PubChem CID162849792
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid
SMILESCC1(C)CC2C(=O)C3(C)CCC(C(=O)O)=C3C2C1
InChIInChI=1S/C15H20O3/c1-14(2)6-9-10(7-14)12(16)15(3)5-4-8(11(9)15)13(17)18/h9-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyAPVSRGRSDSBWMN-UHFFFAOYSA-N
XLogP2.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid?
The IUPAC name of 5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid (CID 162849792) is 5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid.
What is the SMILES notation for 5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid?
The canonical SMILES for 5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid is CC1(C)CC2C(=O)C3(C)CCC(C(=O)O)=C3C2C1.
What is the InChIKey of 5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid?
The InChIKey is APVSRGRSDSBWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2)6-9-10(7-14)12(16)15(3)5-4-8(11(9)15)13(17)18/h9-10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid?
5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7a-trimethyl-7-oxo-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalene-3-carboxylic acid is sourced from PubChem (CID 162849792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).