2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate

C20H25ClO3 — CID 98530178

IUPAC2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OCCC1=CC[C@@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H25ClO3/c1-13-10-16(21)6-7-18(13)24-12-19(22)23-9-8-14-4-5-15-11-17(14)20(15,2)3/h4,6-7,10,15,17H,5,8-9,11-12H2,1-3H3/t15-,17+/m1/s1
InChIKeyDUFSSFCFZDQJII-WBVHZDCISA-N
MW348.87 g/mol
LogP4.95
Rot. Bonds6

About 2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate

2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 98530178) has the molecular formula C20H25ClO3 and a molecular weight of 348.87 g/mol. Its IUPAC name is 2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID98530178
Molecular FormulaC20H25ClO3
Molecular Weight348.87 g/mol
Exact Mass348.15
IUPAC Name2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)OCCC1=CC[C@@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H25ClO3/c1-13-10-16(21)6-7-18(13)24-12-19(22)23-9-8-14-4-5-15-11-17(14)20(15,2)3/h4,6-7,10,15,17H,5,8-9,11-12H2,1-3H3/t15-,17+/m1/s1
InChIKeyDUFSSFCFZDQJII-WBVHZDCISA-N
XLogP4.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2-phenoxyacetate
CID 4257841
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
tridecyl 2-(4-chloro-2-methylphenoxy)acetate
CID 91744367
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate
CID 166368747
(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 89434300
acetyl 2-(4-chloro-2-methylphenoxy)acetate
CID 175377307
2-(4-chloro-2-methylphenoxy)-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide
CID 114630844
2-(4-chloro-2-methylphenoxy)-1-cyclopropylethanone
CID 63906456
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 23736823
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021109
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021076
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of 2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate (CID 98530178) is 2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for 2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for 2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)OCCC1=CC[C@@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is DUFSSFCFZDQJII-WBVHZDCISA-N. The full InChI is InChI=1S/C20H25ClO3/c1-13-10-16(21)6-7-18(13)24-12-19(22)23-9-8-14-4-5-15-11-17(14)20(15,2)3/h4,6-7,10,15,17H,5,8-9,11-12H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of 2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate?
2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 348.87 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 98530178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).