[1-[4-(hydroxymethyl)-3-methoxyphenyl]cyclobutyl] acetate

C14H18O4 — CID 165370679

IUPAC[1-[4-(hydroxymethyl)-3-methoxyphenyl]cyclobutyl] acetate
SMILESCOc1cc(C2(OC(C)=O)CCC2)ccc1CO
InChIInChI=1S/C14H18O4/c1-10(16)18-14(6-3-7-14)12-5-4-11(9-15)13(8-12)17-2/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyHFZGBZFYAFALBF-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.13
Rot. Bonds4

About [1-[4-(hydroxymethyl)-3-methoxyphenyl]cyclobutyl] acetate

[1-[4-(hydroxymethyl)-3-methoxyphenyl]cyclobutyl] acetate (PubChem CID 165370679) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [1-[4-(hydroxymethyl)-3-methoxyphenyl]cyclobutyl] acetate.

Molecular Properties

Compound Name[1-[4-(hydroxymethyl)-3-methoxyphenyl]cyclobutyl] acetate
PubChem CID165370679
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[1-[4-(hydroxymethyl)-3-methoxyphenyl]cyclobutyl] acetate
SMILESCOc1cc(C2(OC(C)=O)CCC2)ccc1CO
InChIInChI=1S/C14H18O4/c1-10(16)18-14(6-3-7-14)12-5-4-11(9-15)13(8-12)17-2/h4-5,8,15H,3,6-7,9H2,1-2H3
InChIKeyHFZGBZFYAFALBF-UHFFFAOYSA-N
XLogP2.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(hydroxymethyl)-3-methoxyphenyl]cyclobutyl] acetate?
The IUPAC name of [1-[4-(hydroxymethyl)-3-methoxyphenyl]cyclobutyl] acetate (CID 165370679) is [1-[4-(hydroxymethyl)-3-methoxyphenyl]cyclobutyl] acetate.
What is the SMILES notation for [1-[4-(hydroxymethyl)-3-methoxyphenyl]cyclobutyl] acetate?
The canonical SMILES for [1-[4-(hydroxymethyl)-3-methoxyphenyl]cyclobutyl] acetate is COc1cc(C2(OC(C)=O)CCC2)ccc1CO.
What is the InChIKey of [1-[4-(hydroxymethyl)-3-methoxyphenyl]cyclobutyl] acetate?
The InChIKey is HFZGBZFYAFALBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(16)18-14(6-3-7-14)12-5-4-11(9-15)13(8-12)17-2/h4-5,8,15H,3,6-7,9H2,1-2H3.
What are the key properties of [1-[4-(hydroxymethyl)-3-methoxyphenyl]cyclobutyl] acetate?
[1-[4-(hydroxymethyl)-3-methoxyphenyl]cyclobutyl] acetate has a molecular weight of 250.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(hydroxymethyl)-3-methoxyphenyl]cyclobutyl] acetate is sourced from PubChem (CID 165370679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).