7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.03,8]undec-9-en-4-one

C14H20O2 — CID 20541499

IUPAC7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.03,8]undec-9-en-4-one
SMILESCC1(C)C2C=CC3(C)C(C2)C(=O)CCC13O
InChIInChI=1S/C14H20O2/c1-12(2)9-4-6-13(3)10(8-9)11(15)5-7-14(12,13)16/h4,6,9-10,16H,5,7-8H2,1-3H3
InChIKeyIRFFSSPVWKWXSX-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.32
Rot. Bonds

About 7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.03,8]undec-9-en-4-one

7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.03,8]undec-9-en-4-one (PubChem CID 20541499) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.03,8]undec-9-en-4-one.

Molecular Properties

Compound Name7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.03,8]undec-9-en-4-one
PubChem CID20541499
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.03,8]undec-9-en-4-one
SMILESCC1(C)C2C=CC3(C)C(C2)C(=O)CCC13O
InChIInChI=1S/C14H20O2/c1-12(2)9-4-6-13(3)10(8-9)11(15)5-7-14(12,13)16/h4,6,9-10,16H,5,7-8H2,1-3H3
InChIKeyIRFFSSPVWKWXSX-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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 7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.03,8]undec-9-en-4-one?
The IUPAC name of 7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.03,8]undec-9-en-4-one (CID 20541499) is 7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.03,8]undec-9-en-4-one.
What is the SMILES notation for 7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.03,8]undec-9-en-4-one?
The canonical SMILES for 7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.03,8]undec-9-en-4-one is CC1(C)C2C=CC3(C)C(C2)C(=O)CCC13O.
What is the InChIKey of 7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.03,8]undec-9-en-4-one?
The InChIKey is IRFFSSPVWKWXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-12(2)9-4-6-13(3)10(8-9)11(15)5-7-14(12,13)16/h4,6,9-10,16H,5,7-8H2,1-3H3.
What are the key properties of 7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.03,8]undec-9-en-4-one?
7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.03,8]undec-9-en-4-one has a molecular weight of 220.31 g/mol, XLogP of 2.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8,11,11-trimethyltricyclo[5.3.1.03,8]undec-9-en-4-one is sourced from PubChem (CID 20541499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).