[(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate

C15H18O3 — CID 155882877

IUPAC[(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate
SMILESC=C1C[C@H](c2ccc(OC)cc2)[C@H]1COC(C)=O
InChIInChI=1S/C15H18O3/c1-10-8-14(15(10)9-18-11(2)16)12-4-6-13(17-3)7-5-12/h4-7,14-15H,1,8-9H2,2-3H3/t14-,15+/m1/s1
InChIKeyUHJXVDVDUXTPRF-CABCVRRESA-N
MW246.31 g/mol
LogP2.92
Rot. Bonds4

About [(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate

[(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate (PubChem CID 155882877) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is [(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate
PubChem CID155882877
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name[(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate
SMILESC=C1C[C@H](c2ccc(OC)cc2)[C@H]1COC(C)=O
InChIInChI=1S/C15H18O3/c1-10-8-14(15(10)9-18-11(2)16)12-4-6-13(17-3)7-5-12/h4-7,14-15H,1,8-9H2,2-3H3/t14-,15+/m1/s1
InChIKeyUHJXVDVDUXTPRF-CABCVRRESA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate?
The IUPAC name of [(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate (CID 155882877) is [(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate.
What is the SMILES notation for [(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate?
The canonical SMILES for [(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate is C=C1C[C@H](c2ccc(OC)cc2)[C@H]1COC(C)=O.
What is the InChIKey of [(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate?
The InChIKey is UHJXVDVDUXTPRF-CABCVRRESA-N. The full InChI is InChI=1S/C15H18O3/c1-10-8-14(15(10)9-18-11(2)16)12-4-6-13(17-3)7-5-12/h4-7,14-15H,1,8-9H2,2-3H3/t14-,15+/m1/s1.
What are the key properties of [(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate?
[(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate has a molecular weight of 246.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate is sourced from PubChem (CID 155882877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).