(4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate

C14H14O4 — CID 19873003

IUPAC(4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate
SMILESCOc1c(C)c(O)c2ccccc2c1OC(C)=O
InChIInChI=1S/C14H14O4/c1-8-12(16)10-6-4-5-7-11(10)14(13(8)17-3)18-9(2)15/h4-7,16H,1-3H3
InChIKeyAVSIVRIWWDSLIR-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.79
Rot. Bonds2

About (4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate

(4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate (PubChem CID 19873003) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate
PubChem CID19873003
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate
SMILESCOc1c(C)c(O)c2ccccc2c1OC(C)=O
InChIInChI=1S/C14H14O4/c1-8-12(16)10-6-4-5-7-11(10)14(13(8)17-3)18-9(2)15/h4-7,16H,1-3H3
InChIKeyAVSIVRIWWDSLIR-UHFFFAOYSA-N
XLogP2.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate?
The IUPAC name of (4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate (CID 19873003) is (4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate.
What is the SMILES notation for (4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate?
The canonical SMILES for (4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate is COc1c(C)c(O)c2ccccc2c1OC(C)=O.
What is the InChIKey of (4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate?
The InChIKey is AVSIVRIWWDSLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-8-12(16)10-6-4-5-7-11(10)14(13(8)17-3)18-9(2)15/h4-7,16H,1-3H3.
What are the key properties of (4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate?
(4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate has a molecular weight of 246.26 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate is sourced from PubChem (CID 19873003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).