[(1R,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate

C16H20O2 — CID 155882814

IUPAC[(1R,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate
SMILESC=C1C[C@H](c2cc(C)cc(C)c2)[C@H]1COC(C)=O
InChIInChI=1S/C16H20O2/c1-10-5-11(2)7-14(6-10)15-8-12(3)16(15)9-18-13(4)17/h5-7,15-16H,3,8-9H2,1-2,4H3/t15-,16+/m1/s1
InChIKeyRNXMLLKTWMGTGF-CVEARBPZSA-N
MW244.33 g/mol
LogP3.53
Rot. Bonds3

About [(1R,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate

[(1R,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate (PubChem CID 155882814) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is [(1R,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate
PubChem CID155882814
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name[(1R,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate
SMILESC=C1C[C@H](c2cc(C)cc(C)c2)[C@H]1COC(C)=O
InChIInChI=1S/C16H20O2/c1-10-5-11(2)7-14(6-10)15-8-12(3)16(15)9-18-13(4)17/h5-7,15-16H,3,8-9H2,1-2,4H3/t15-,16+/m1/s1
InChIKeyRNXMLLKTWMGTGF-CVEARBPZSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.53
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,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate?
The IUPAC name of [(1R,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate (CID 155882814) is [(1R,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate.
What is the SMILES notation for [(1R,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate?
The canonical SMILES for [(1R,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate is C=C1C[C@H](c2cc(C)cc(C)c2)[C@H]1COC(C)=O.
What is the InChIKey of [(1R,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate?
The InChIKey is RNXMLLKTWMGTGF-CVEARBPZSA-N. The full InChI is InChI=1S/C16H20O2/c1-10-5-11(2)7-14(6-10)15-8-12(3)16(15)9-18-13(4)17/h5-7,15-16H,3,8-9H2,1-2,4H3/t15-,16+/m1/s1.
What are the key properties of [(1R,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate?
[(1R,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate has a molecular weight of 244.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(3,5-dimethylphenyl)-4-methylidenecyclobutyl]methyl acetate is sourced from PubChem (CID 155882814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).