(3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate

C16H16O5 — CID 54297373

IUPAC(3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate
SMILESCOc1ccc(OC(=O)c2c(C)cccc2OC)cc1O
InChIInChI=1S/C16H16O5/c1-10-5-4-6-14(20-3)15(10)16(18)21-11-7-8-13(19-2)12(17)9-11/h4-9,17H,1-3H3
InChIKeySBSPFXMXRGNDCV-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.94
Rot. Bonds4

About (3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate

(3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate (PubChem CID 54297373) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is (3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate.

Molecular Properties

Compound Name(3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate
PubChem CID54297373
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name(3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate
SMILESCOc1ccc(OC(=O)c2c(C)cccc2OC)cc1O
InChIInChI=1S/C16H16O5/c1-10-5-4-6-14(20-3)15(10)16(18)21-11-7-8-13(19-2)12(17)9-11/h4-9,17H,1-3H3
InChIKeySBSPFXMXRGNDCV-UHFFFAOYSA-N
XLogP2.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate?
The IUPAC name of (3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate (CID 54297373) is (3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate.
What is the SMILES notation for (3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate?
The canonical SMILES for (3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate is COc1ccc(OC(=O)c2c(C)cccc2OC)cc1O.
What is the InChIKey of (3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate?
The InChIKey is SBSPFXMXRGNDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-10-5-4-6-14(20-3)15(10)16(18)21-11-7-8-13(19-2)12(17)9-11/h4-9,17H,1-3H3.
What are the key properties of (3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate?
(3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate has a molecular weight of 288.30 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-methoxyphenyl) 2-methoxy-6-methylbenzoate is sourced from PubChem (CID 54297373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).