4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one

C14H20O2 — CID 10680450

IUPAC4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one
SMILESCC1(C)C2=CCCC2C2C(=O)CCCC21O
InChIInChI=1S/C14H20O2/c1-13(2)10-6-3-5-9(10)12-11(15)7-4-8-14(12,13)16/h6,9,12,16H,3-5,7-8H2,1-2H3
InChIKeyJIFKSLXWJUGFMA-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.46
Rot. Bonds

About 4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one

4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one (PubChem CID 10680450) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one.

Molecular Properties

Compound Name4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one
PubChem CID10680450
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one
SMILESCC1(C)C2=CCCC2C2C(=O)CCCC21O
InChIInChI=1S/C14H20O2/c1-13(2)10-6-3-5-9(10)12-11(15)7-4-8-14(12,13)16/h6,9,12,16H,3-5,7-8H2,1-2H3
InChIKeyJIFKSLXWJUGFMA-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
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 4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one?
The IUPAC name of 4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one (CID 10680450) is 4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one.
What is the SMILES notation for 4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one?
The canonical SMILES for 4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one is CC1(C)C2=CCCC2C2C(=O)CCCC21O.
What is the InChIKey of 4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one?
The InChIKey is JIFKSLXWJUGFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-13(2)10-6-3-5-9(10)12-11(15)7-4-8-14(12,13)16/h6,9,12,16H,3-5,7-8H2,1-2H3.
What are the key properties of 4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one?
4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one has a molecular weight of 220.31 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-hydroxy-4,4-dimethyl-2,5,6,7,8a,8b-hexahydro-1H-cyclopenta[a]inden-8-one is sourced from PubChem (CID 10680450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).