[5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate

C22H34O4 — CID 74430029

IUPAC[5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate
SMILESC=C1CCC(=O)C(C)CCC2C1CC2(C)C(=O)CCC(C)(C)OC(C)=O
InChIInChI=1S/C22H34O4/c1-14-8-10-19(24)15(2)7-9-18-17(14)13-22(18,6)20(25)11-12-21(4,5)26-16(3)23/h15,17-18H,1,7-13H2,2-6H3
InChIKeyOSWBDMSGUVAMFR-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.66
Rot. Bonds5

About [5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate

[5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate (PubChem CID 74430029) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate
PubChem CID74430029
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate
SMILESC=C1CCC(=O)C(C)CCC2C1CC2(C)C(=O)CCC(C)(C)OC(C)=O
InChIInChI=1S/C22H34O4/c1-14-8-10-19(24)15(2)7-9-18-17(14)13-22(18,6)20(25)11-12-21(4,5)26-16(3)23/h15,17-18H,1,7-13H2,2-6H3
InChIKeyOSWBDMSGUVAMFR-UHFFFAOYSA-N
XLogP4.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate?
The IUPAC name of [5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate (CID 74430029) is [5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate.
What is the SMILES notation for [5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate?
The canonical SMILES for [5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate is C=C1CCC(=O)C(C)CCC2C1CC2(C)C(=O)CCC(C)(C)OC(C)=O.
What is the InChIKey of [5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate?
The InChIKey is OSWBDMSGUVAMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-14-8-10-19(24)15(2)7-9-18-17(14)13-22(18,6)20(25)11-12-21(4,5)26-16(3)23/h15,17-18H,1,7-13H2,2-6H3.
What are the key properties of [5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate?
[5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methyl-5-oxopentan-2-yl] acetate is sourced from PubChem (CID 74430029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).