(1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one

C14H20O — CID 129283527

IUPAC(1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one
SMILESO=C1C[C@H]2CC(CC3CCCCC3)=C[C@@H]12
InChIInChI=1S/C14H20O/c15-14-9-12-7-11(8-13(12)14)6-10-4-2-1-3-5-10/h8,10,12-13H,1-7,9H2/t12-,13-/m1/s1
InChIKeyIHXQFUGUVCHMSL-CHWSQXEVSA-N
MW204.31 g/mol
LogP3.49
Rot. Bonds2

About (1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one

(1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one (PubChem CID 129283527) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is (1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one.

Molecular Properties

Compound Name(1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one
PubChem CID129283527
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name(1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one
SMILESO=C1C[C@H]2CC(CC3CCCCC3)=C[C@@H]12
InChIInChI=1S/C14H20O/c15-14-9-12-7-11(8-13(12)14)6-10-4-2-1-3-5-10/h8,10,12-13H,1-7,9H2/t12-,13-/m1/s1
InChIKeyIHXQFUGUVCHMSL-CHWSQXEVSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.49
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,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one?
The IUPAC name of (1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one (CID 129283527) is (1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one.
What is the SMILES notation for (1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one?
The canonical SMILES for (1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one is O=C1C[C@H]2CC(CC3CCCCC3)=C[C@@H]12.
What is the InChIKey of (1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one?
The InChIKey is IHXQFUGUVCHMSL-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H20O/c15-14-9-12-7-11(8-13(12)14)6-10-4-2-1-3-5-10/h8,10,12-13H,1-7,9H2/t12-,13-/m1/s1.
What are the key properties of (1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one?
(1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one has a molecular weight of 204.31 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(cyclohexylmethyl)bicyclo[3.2.0]hept-3-en-6-one is sourced from PubChem (CID 129283527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).