(1R,5R)-4,4,7,8,8-pentamethylbicyclo[3.3.1]non-6-en-3-one

C14H22O — CID 10774683

IUPAC(1R,5R)-4,4,7,8,8-pentamethylbicyclo[3.3.1]non-6-en-3-one
SMILESCC1=C[C@H]2C[C@H](CC(=O)C2(C)C)C1(C)C
InChIInChI=1S/C14H22O/c1-9-6-10-7-11(13(9,2)3)8-12(15)14(10,4)5/h6,10-11H,7-8H2,1-5H3/t10-,11+/m0/s1
InChIKeyMDQSPFMVPXJFSL-WDEREUQCSA-N
MW206.33 g/mol
LogP3.59
Rot. Bonds

About (1R,5R)-4,4,7,8,8-pentamethylbicyclo[3.3.1]non-6-en-3-one

(1R,5R)-4,4,7,8,8-pentamethylbicyclo[3.3.1]non-6-en-3-one (PubChem CID 10774683) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (1R,5R)-4,4,7,8,8-pentamethylbicyclo[3.3.1]non-6-en-3-one.

Molecular Properties

Compound Name(1R,5R)-4,4,7,8,8-pentamethylbicyclo[3.3.1]non-6-en-3-one
PubChem CID10774683
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(1R,5R)-4,4,7,8,8-pentamethylbicyclo[3.3.1]non-6-en-3-one
SMILESCC1=C[C@H]2C[C@H](CC(=O)C2(C)C)C1(C)C
InChIInChI=1S/C14H22O/c1-9-6-10-7-11(13(9,2)3)8-12(15)14(10,4)5/h6,10-11H,7-8H2,1-5H3/t10-,11+/m0/s1
InChIKeyMDQSPFMVPXJFSL-WDEREUQCSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,5R)-4,4,7,8,8-pentamethylbicyclo[3.3.1]non-6-en-3-one?
The IUPAC name of (1R,5R)-4,4,7,8,8-pentamethylbicyclo[3.3.1]non-6-en-3-one (CID 10774683) is (1R,5R)-4,4,7,8,8-pentamethylbicyclo[3.3.1]non-6-en-3-one.
What is the SMILES notation for (1R,5R)-4,4,7,8,8-pentamethylbicyclo[3.3.1]non-6-en-3-one?
The canonical SMILES for (1R,5R)-4,4,7,8,8-pentamethylbicyclo[3.3.1]non-6-en-3-one is CC1=C[C@H]2C[C@H](CC(=O)C2(C)C)C1(C)C.
What is the InChIKey of (1R,5R)-4,4,7,8,8-pentamethylbicyclo[3.3.1]non-6-en-3-one?
The InChIKey is MDQSPFMVPXJFSL-WDEREUQCSA-N. The full InChI is InChI=1S/C14H22O/c1-9-6-10-7-11(13(9,2)3)8-12(15)14(10,4)5/h6,10-11H,7-8H2,1-5H3/t10-,11+/m0/s1.
What are the key properties of (1R,5R)-4,4,7,8,8-pentamethylbicyclo[3.3.1]non-6-en-3-one?
(1R,5R)-4,4,7,8,8-pentamethylbicyclo[3.3.1]non-6-en-3-one has a molecular weight of 206.33 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-4,4,7,8,8-pentamethylbicyclo[3.3.1]non-6-en-3-one is sourced from PubChem (CID 10774683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).