methyl 3-[3-hydroxy-3-(3-oxocyclohexen-1-yl)cyclobutyl]-3-methylbutanoate

C16H24O4 — CID 44521247

IUPACmethyl 3-[3-hydroxy-3-(3-oxocyclohexen-1-yl)cyclobutyl]-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)C1CC(O)(C2=CC(=O)CCC2)C1
InChIInChI=1S/C16H24O4/c1-15(2,10-14(18)20-3)12-8-16(19,9-12)11-5-4-6-13(17)7-11/h7,12,19H,4-6,8-10H2,1-3H3
InChIKeyOWYNZXGEPXPNQW-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.40
Rot. Bonds4

About methyl 3-[3-hydroxy-3-(3-oxocyclohexen-1-yl)cyclobutyl]-3-methylbutanoate

methyl 3-[3-hydroxy-3-(3-oxocyclohexen-1-yl)cyclobutyl]-3-methylbutanoate (PubChem CID 44521247) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-3-(3-oxocyclohexen-1-yl)cyclobutyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[3-hydroxy-3-(3-oxocyclohexen-1-yl)cyclobutyl]-3-methylbutanoate
PubChem CID44521247
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 3-[3-hydroxy-3-(3-oxocyclohexen-1-yl)cyclobutyl]-3-methylbutanoate
SMILESCOC(=O)CC(C)(C)C1CC(O)(C2=CC(=O)CCC2)C1
InChIInChI=1S/C16H24O4/c1-15(2,10-14(18)20-3)12-8-16(19,9-12)11-5-4-6-13(17)7-11/h7,12,19H,4-6,8-10H2,1-3H3
InChIKeyOWYNZXGEPXPNQW-UHFFFAOYSA-N
XLogP2.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-hydroxy-3-(3-oxocyclohexen-1-yl)cyclobutyl]-3-methylbutanoate?
The IUPAC name of methyl 3-[3-hydroxy-3-(3-oxocyclohexen-1-yl)cyclobutyl]-3-methylbutanoate (CID 44521247) is methyl 3-[3-hydroxy-3-(3-oxocyclohexen-1-yl)cyclobutyl]-3-methylbutanoate.
What is the SMILES notation for methyl 3-[3-hydroxy-3-(3-oxocyclohexen-1-yl)cyclobutyl]-3-methylbutanoate?
The canonical SMILES for methyl 3-[3-hydroxy-3-(3-oxocyclohexen-1-yl)cyclobutyl]-3-methylbutanoate is COC(=O)CC(C)(C)C1CC(O)(C2=CC(=O)CCC2)C1.
What is the InChIKey of methyl 3-[3-hydroxy-3-(3-oxocyclohexen-1-yl)cyclobutyl]-3-methylbutanoate?
The InChIKey is OWYNZXGEPXPNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-15(2,10-14(18)20-3)12-8-16(19,9-12)11-5-4-6-13(17)7-11/h7,12,19H,4-6,8-10H2,1-3H3.
What are the key properties of methyl 3-[3-hydroxy-3-(3-oxocyclohexen-1-yl)cyclobutyl]-3-methylbutanoate?
methyl 3-[3-hydroxy-3-(3-oxocyclohexen-1-yl)cyclobutyl]-3-methylbutanoate has a molecular weight of 280.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-hydroxy-3-(3-oxocyclohexen-1-yl)cyclobutyl]-3-methylbutanoate is sourced from PubChem (CID 44521247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).