(1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one

C14H20O3 — CID 101401925

IUPAC(1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one
SMILESCCCCC1=C[C@H]2C=C[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H20O3/c1-4-5-6-10-9-11-7-8-12(10)13(15)14(11,16-2)17-3/h7-9,11-12H,4-6H2,1-3H3/t11-,12-/m1/s1
InChIKeyWMVTXZJUSYQEDH-VXGBXAGGSA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds5

About (1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one

(1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one (PubChem CID 101401925) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one.

Molecular Properties

Compound Name(1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one
PubChem CID101401925
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one
SMILESCCCCC1=C[C@H]2C=C[C@H]1C(=O)C2(OC)OC
InChIInChI=1S/C14H20O3/c1-4-5-6-10-9-11-7-8-12(10)13(15)14(11,16-2)17-3/h7-9,11-12H,4-6H2,1-3H3/t11-,12-/m1/s1
InChIKeyWMVTXZJUSYQEDH-VXGBXAGGSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Cyclohex-2-en-1-yl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 138981699
(4aR,8aR)-1,1-dimethoxy-4a,6-dimethyl-8,8a-dihydro-5H-naphthalen-2-one
CID 11149064
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one
CID 11241838
1,1-Dimethoxy-5,9-dimethyldec-8-en-2-one
CID 20293137
1-Cyclohexa-2,5-dien-1-yl-1-methoxyoctan-2-one
CID 67419065
1-Methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)heptan-2-one
CID 67419314
1-Methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)decan-2-one
CID 67437482
1-(2,6-Dimethylcyclohexa-2,5-dien-1-yl)-1-methoxydecan-2-one
CID 67448003
4-Ethyl-1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]octan-2-one
CID 89587342
4-Ethyl-1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)octan-2-one
CID 89587343
1-(2,6-Dimethylcyclohexa-2,5-dien-1-yl)-1-methoxyoctan-2-one
CID 89587382
1-(2,6-Dimethylcyclohexa-2,5-dien-1-yl)-4-ethyl-1-methoxyoctan-2-one
CID 89587631

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one?
The IUPAC name of (1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one (CID 101401925) is (1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one.
What is the SMILES notation for (1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one?
The canonical SMILES for (1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one is CCCCC1=C[C@H]2C=C[C@H]1C(=O)C2(OC)OC.
What is the InChIKey of (1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one?
The InChIKey is WMVTXZJUSYQEDH-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-5-6-10-9-11-7-8-12(10)13(15)14(11,16-2)17-3/h7-9,11-12H,4-6H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of (1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one?
(1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one is sourced from PubChem (CID 101401925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).