methyl 3-chloro-6-hydroxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate

C11H13ClO4 — CID 70466627

IUPACmethyl 3-chloro-6-hydroxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate
SMILESCCC(=O)C1(O)C=CC(Cl)=CC1C(=O)OC
InChIInChI=1S/C11H13ClO4/c1-3-9(13)11(15)5-4-7(12)6-8(11)10(14)16-2/h4-6,8,15H,3H2,1-2H3
InChIKeyJDOOHJGANIBLFD-UHFFFAOYSA-N
MW244.67 g/mol
LogP1.18
Rot. Bonds3

About methyl 3-chloro-6-hydroxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate

methyl 3-chloro-6-hydroxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 70466627) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is methyl 3-chloro-6-hydroxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-hydroxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate
PubChem CID70466627
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Namemethyl 3-chloro-6-hydroxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate
SMILESCCC(=O)C1(O)C=CC(Cl)=CC1C(=O)OC
InChIInChI=1S/C11H13ClO4/c1-3-9(13)11(15)5-4-7(12)6-8(11)10(14)16-2/h4-6,8,15H,3H2,1-2H3
InChIKeyJDOOHJGANIBLFD-UHFFFAOYSA-N
XLogP1.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-hydroxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 3-chloro-6-hydroxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate (CID 70466627) is methyl 3-chloro-6-hydroxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-hydroxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 3-chloro-6-hydroxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate is CCC(=O)C1(O)C=CC(Cl)=CC1C(=O)OC.
What is the InChIKey of methyl 3-chloro-6-hydroxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is JDOOHJGANIBLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-3-9(13)11(15)5-4-7(12)6-8(11)10(14)16-2/h4-6,8,15H,3H2,1-2H3.
What are the key properties of methyl 3-chloro-6-hydroxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate?
methyl 3-chloro-6-hydroxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 244.67 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-hydroxy-6-propanoylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 70466627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).