methyl 3-(4-methoxycyclohexyl)-2-oxopropanoate

C11H18O4 — CID 18370485

IUPACmethyl 3-(4-methoxycyclohexyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)CC1CCC(OC)CC1
InChIInChI=1S/C11H18O4/c1-14-9-5-3-8(4-6-9)7-10(12)11(13)15-2/h8-9H,3-7H2,1-2H3
InChIKeyZQGXTCZCRMLFPI-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.32
Rot. Bonds4

About methyl 3-(4-methoxycyclohexyl)-2-oxopropanoate

methyl 3-(4-methoxycyclohexyl)-2-oxopropanoate (PubChem CID 18370485) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 3-(4-methoxycyclohexyl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-methoxycyclohexyl)-2-oxopropanoate
PubChem CID18370485
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 3-(4-methoxycyclohexyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)CC1CCC(OC)CC1
InChIInChI=1S/C11H18O4/c1-14-9-5-3-8(4-6-9)7-10(12)11(13)15-2/h8-9H,3-7H2,1-2H3
InChIKeyZQGXTCZCRMLFPI-UHFFFAOYSA-N
XLogP1.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxycyclohexyl)-2-oxopropanoate?
The IUPAC name of methyl 3-(4-methoxycyclohexyl)-2-oxopropanoate (CID 18370485) is methyl 3-(4-methoxycyclohexyl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(4-methoxycyclohexyl)-2-oxopropanoate?
The canonical SMILES for methyl 3-(4-methoxycyclohexyl)-2-oxopropanoate is COC(=O)C(=O)CC1CCC(OC)CC1.
What is the InChIKey of methyl 3-(4-methoxycyclohexyl)-2-oxopropanoate?
The InChIKey is ZQGXTCZCRMLFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-14-9-5-3-8(4-6-9)7-10(12)11(13)15-2/h8-9H,3-7H2,1-2H3.
What are the key properties of methyl 3-(4-methoxycyclohexyl)-2-oxopropanoate?
methyl 3-(4-methoxycyclohexyl)-2-oxopropanoate has a molecular weight of 214.26 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxycyclohexyl)-2-oxopropanoate is sourced from PubChem (CID 18370485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).