(4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate

C17H20O4 — CID 19873000

IUPAC(4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate
SMILESCCCOc1c(C)c(O)c2ccccc2c1OC(=O)CC
InChIInChI=1S/C17H20O4/c1-4-10-20-16-11(3)15(19)12-8-6-7-9-13(12)17(16)21-14(18)5-2/h6-9,19H,4-5,10H2,1-3H3
InChIKeyLCLUXOYUJLNWRM-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.96
Rot. Bonds5

About (4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate

(4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate (PubChem CID 19873000) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate.

Molecular Properties

Compound Name(4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate
PubChem CID19873000
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate
SMILESCCCOc1c(C)c(O)c2ccccc2c1OC(=O)CC
InChIInChI=1S/C17H20O4/c1-4-10-20-16-11(3)15(19)12-8-6-7-9-13(12)17(16)21-14(18)5-2/h6-9,19H,4-5,10H2,1-3H3
InChIKeyLCLUXOYUJLNWRM-UHFFFAOYSA-N
XLogP3.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.96
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-3-methyl-2-propoxynaphthalen-1-yl) propanoate?
The IUPAC name of (4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate (CID 19873000) is (4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate.
What is the SMILES notation for (4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate?
The canonical SMILES for (4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate is CCCOc1c(C)c(O)c2ccccc2c1OC(=O)CC.
What is the InChIKey of (4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate?
The InChIKey is LCLUXOYUJLNWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-10-20-16-11(3)15(19)12-8-6-7-9-13(12)17(16)21-14(18)5-2/h6-9,19H,4-5,10H2,1-3H3.
What are the key properties of (4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate?
(4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate has a molecular weight of 288.34 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methyl-2-propoxynaphthalen-1-yl) propanoate is sourced from PubChem (CID 19873000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).