(1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one

C14H22O — CID 10998207

IUPAC(1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one
SMILESC/C1=C/C[C@@H]2CCC(=O)[C@H](CC1)C2(C)C
InChIInChI=1S/C14H22O/c1-10-4-6-11-7-9-13(15)12(8-5-10)14(11,2)3/h4,11-12H,5-9H2,1-3H3/b10-4-/t11-,12+/m1/s1
InChIKeyUIXSFISRUUIPID-JUTKWBCOSA-N
MW206.33 g/mol
LogP3.74
Rot. Bonds

About (1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one

(1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one (PubChem CID 10998207) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one.

Molecular Properties

Compound Name(1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one
PubChem CID10998207
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one
SMILESC/C1=C/C[C@@H]2CCC(=O)[C@H](CC1)C2(C)C
InChIInChI=1S/C14H22O/c1-10-4-6-11-7-9-13(15)12(8-5-10)14(11,2)3/h4,11-12H,5-9H2,1-3H3/b10-4-/t11-,12+/m1/s1
InChIKeyUIXSFISRUUIPID-JUTKWBCOSA-N
XLogP3.74
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 ≤ 53.74
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 (1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one?
The IUPAC name of (1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one (CID 10998207) is (1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one.
What is the SMILES notation for (1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one?
The canonical SMILES for (1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one is C/C1=C/C[C@@H]2CCC(=O)[C@H](CC1)C2(C)C.
What is the InChIKey of (1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one?
The InChIKey is UIXSFISRUUIPID-JUTKWBCOSA-N. The full InChI is InChI=1S/C14H22O/c1-10-4-6-11-7-9-13(15)12(8-5-10)14(11,2)3/h4,11-12H,5-9H2,1-3H3/b10-4-/t11-,12+/m1/s1.
What are the key properties of (1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one?
(1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one has a molecular weight of 206.33 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one is sourced from PubChem (CID 10998207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).