[(1R,2R)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate

C17H26O2 — CID 11010794

IUPAC[(1R,2R)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CCC[C@]1(C)C1=CCC(C)=CC1
InChIInChI=1S/C17H26O2/c1-13-6-8-15(9-7-13)17(4)11-5-10-16(17,3)12-19-14(2)18/h6,9H,5,7-8,10-12H2,1-4H3/t16-,17+/m0/s1
InChIKeyFJOBKNMQMMKHET-DLBZAZTESA-N
MW262.39 g/mol
LogP4.41
Rot. Bonds3

About [(1R,2R)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate

[(1R,2R)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate (PubChem CID 11010794) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(1R,2R)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate
PubChem CID11010794
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(1R,2R)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate
SMILESCC(=O)OC[C@]1(C)CCC[C@]1(C)C1=CCC(C)=CC1
InChIInChI=1S/C17H26O2/c1-13-6-8-15(9-7-13)17(4)11-5-10-16(17,3)12-19-14(2)18/h6,9H,5,7-8,10-12H2,1-4H3/t16-,17+/m0/s1
InChIKeyFJOBKNMQMMKHET-DLBZAZTESA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,2R)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate?
The IUPAC name of [(1R,2R)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate (CID 11010794) is [(1R,2R)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate.
What is the SMILES notation for [(1R,2R)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate?
The canonical SMILES for [(1R,2R)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate is CC(=O)OC[C@]1(C)CCC[C@]1(C)C1=CCC(C)=CC1.
What is the InChIKey of [(1R,2R)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate?
The InChIKey is FJOBKNMQMMKHET-DLBZAZTESA-N. The full InChI is InChI=1S/C17H26O2/c1-13-6-8-15(9-7-13)17(4)11-5-10-16(17,3)12-19-14(2)18/h6,9H,5,7-8,10-12H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of [(1R,2R)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate?
[(1R,2R)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate has a molecular weight of 262.39 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1,2-dimethyl-2-(4-methylcyclohexa-1,4-dien-1-yl)cyclopentyl]methyl acetate is sourced from PubChem (CID 11010794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).