1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene

C15H21BrO2 — CID 66345113

IUPAC1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene
SMILESCCC1(C)C(Br)CC1OCc1ccc(OC)cc1
InChIInChI=1S/C15H21BrO2/c1-4-15(2)13(16)9-14(15)18-10-11-5-7-12(17-3)8-6-11/h5-8,13-14H,4,9-10H2,1-3H3
InChIKeyOTPFCNROTBKOPM-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.16
Rot. Bonds5

About 1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene

1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene (PubChem CID 66345113) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene
PubChem CID66345113
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene
SMILESCCC1(C)C(Br)CC1OCc1ccc(OC)cc1
InChIInChI=1S/C15H21BrO2/c1-4-15(2)13(16)9-14(15)18-10-11-5-7-12(17-3)8-6-11/h5-8,13-14H,4,9-10H2,1-3H3
InChIKeyOTPFCNROTBKOPM-UHFFFAOYSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene?
The IUPAC name of 1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene (CID 66345113) is 1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene?
The canonical SMILES for 1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene is CCC1(C)C(Br)CC1OCc1ccc(OC)cc1.
What is the InChIKey of 1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene?
The InChIKey is OTPFCNROTBKOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-4-15(2)13(16)9-14(15)18-10-11-5-7-12(17-3)8-6-11/h5-8,13-14H,4,9-10H2,1-3H3.
What are the key properties of 1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene?
1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene has a molecular weight of 313.24 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene is sourced from PubChem (CID 66345113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).