(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one

C15H22O — CID 5352041

IUPAC(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
SMILESC=C1CC/C=C(/C)C(=O)C[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C15H22O/c1-10-6-5-7-11(2)14(16)8-13-12(10)9-15(13,3)4/h7,12-13H,1,5-6,8-9H2,2-4H3/b11-7-/t12-,13-/m1/s1
InChIKeyKXSUIPOSVGSLQP-CUOXCHRPSA-N
MW218.34 g/mol
LogP3.90
Rot. Bonds

About (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one

(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one (PubChem CID 5352041) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one.

Molecular Properties

Compound Name(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
PubChem CID5352041
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
SMILESC=C1CC/C=C(/C)C(=O)C[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C15H22O/c1-10-6-5-7-11(2)14(16)8-13-12(10)9-15(13,3)4/h7,12-13H,1,5-6,8-9H2,2-4H3/b11-7-/t12-,13-/m1/s1
InChIKeyKXSUIPOSVGSLQP-CUOXCHRPSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.90
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,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one?
The IUPAC name of (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one (CID 5352041) is (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one.
What is the SMILES notation for (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one?
The canonical SMILES for (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one is C=C1CC/C=C(/C)C(=O)C[C@@H]2[C@@H]1CC2(C)C.
What is the InChIKey of (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one?
The InChIKey is KXSUIPOSVGSLQP-CUOXCHRPSA-N. The full InChI is InChI=1S/C15H22O/c1-10-6-5-7-11(2)14(16)8-13-12(10)9-15(13,3)4/h7,12-13H,1,5-6,8-9H2,2-4H3/b11-7-/t12-,13-/m1/s1.
What are the key properties of (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one?
(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one has a molecular weight of 218.34 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one is sourced from PubChem (CID 5352041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).